GENERAL INFO

Title: 000134446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -811.344203551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.0206 2.6664 2.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1977 -114.6444 -116.8031 -6.2346 -0.0523 0.0192

JOB |

Energies

Energy Value Units
SCF Done: -811.344212576 Eh
Zero-point correction 0.354601 Eh
Thermal correction to Energy 0.374003 Eh
Thermal correction to Enthalpy 0.374948 Eh
Thermal correction to Gibbs Free Energy 0.304382 Eh
Sum of electronic and zero-point Energies -810.989612 Eh
Sum of electronic and thermal Energies -810.970209 Eh
Sum of electronic and thermal Enthalpies -810.969265 Eh
Sum of electronic and thermal Free Energies -811.039830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0001 -2.6664 2.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8506 -114.9912 -116.9496 6.3502 0.0098 -0.0019

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