GENERAL INFO

Title: /61 61_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475299
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H48BN2O
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: -1494.44844388 Eh

Spin

S^2

S**2 before annihilation = 0.7561

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5697 -1.7378 -2.0095 2.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8275 -229.8654 -227.3314 -1.3379 0.0197 0.4023

JOB |

Energies

Energy Value Units
SCF Done: -1494.44844388 Eh
Zero-point correction 0.748664 Eh
Thermal correction to Energy 0.789701 Eh
Thermal correction to Enthalpy 0.790645 Eh
Thermal correction to Gibbs Free Energy 0.674262 Eh
Sum of electronic and zero-point Energies -1493.699779 Eh
Sum of electronic and thermal Energies -1493.658743 Eh
Sum of electronic and thermal Enthalpies -1493.657799 Eh
Sum of electronic and thermal Free Energies -1493.774182 Eh

Spin

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5697 -1.7378 -2.0095 2.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8275 -229.8654 -227.3314 -1.3380 0.0197 0.4023

JOB |

Energies

Energy Value Units
SCF Done: -1496.03890225 Eh

Energy Value Units
HF -1496.0389023 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5673 -1.5993 -1.9737 2.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3502 -231.0060 -229.2553 -1.2215 0.1329 0.2304

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