GENERAL INFO

Title: /142 142_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477088
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C37H41BNO4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1813.23169454 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0770 2.3901 -0.9228 14.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2394 -243.9330 -243.5213 20.7808 -9.4305 -1.3020

JOB |

Energies

Energy Value Units
SCF Done: -1813.23169454 Eh
Zero-point correction 0.703224 Eh
Thermal correction to Energy 0.745819 Eh
Thermal correction to Enthalpy 0.746764 Eh
Thermal correction to Gibbs Free Energy 0.625289 Eh
Sum of electronic and zero-point Energies -1812.528470 Eh
Sum of electronic and thermal Energies -1812.485875 Eh
Sum of electronic and thermal Enthalpies -1812.484931 Eh
Sum of electronic and thermal Free Energies -1812.606406 Eh

Spin

S^2

S**2 before annihilation = 0.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0770 2.3901 -0.9228 14.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2394 -243.9330 -243.5213 20.7808 -9.4305 -1.3021

JOB |

Energies

Energy Value Units
SCF Done: -1815.17684148 Eh

Energy Value Units
HF -1815.1768415 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1503 2.5496 -0.8241 14.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5352 -245.9831 -244.8693 21.5329 -9.1181 -1.6218

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