GENERAL INFO

Title: /63 63_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475342
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H52BN2O
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: -1534.96501132 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4990 -2.2227 -5.6155 6.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0446 -230.0272 -239.9468 1.0323 -6.2180 -3.6064

JOB |

Energies

Energy Value Units
SCF Done: -1534.96501132 Eh
Zero-point correction 0.800210 Eh
Thermal correction to Energy 0.842583 Eh
Thermal correction to Enthalpy 0.843528 Eh
Thermal correction to Gibbs Free Energy 0.723516 Eh
Sum of electronic and zero-point Energies -1534.164801 Eh
Sum of electronic and thermal Energies -1534.122428 Eh
Sum of electronic and thermal Enthalpies -1534.121484 Eh
Sum of electronic and thermal Free Energies -1534.241496 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4990 -2.2227 -5.6155 6.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0446 -230.0272 -239.9468 1.0323 -6.2180 -3.6064

JOB |

Energies

Energy Value Units
SCF Done: -1536.59496076 Eh

Energy Value Units
HF -1536.5949608 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4224 -2.1806 -5.5730 5.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4920 -231.4861 -241.9337 0.8886 -5.6861 -3.8146

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