GENERAL INFO

Title: 000151822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 4
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: -1155.72708608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3092 2.2339 -4.3948 9.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8266 -146.8556 -161.4002 -11.1780 15.0556 8.6806

JOB |

Energies

Energy Value Units
SCF Done: -1155.72705566 Eh
Zero-point correction 0.477054 Eh
Thermal correction to Energy 0.501555 Eh
Thermal correction to Enthalpy 0.502499 Eh
Thermal correction to Gibbs Free Energy 0.424775 Eh
Sum of electronic and zero-point Energies -1155.250001 Eh
Sum of electronic and thermal Energies -1155.225501 Eh
Sum of electronic and thermal Enthalpies -1155.224556 Eh
Sum of electronic and thermal Free Energies -1155.302281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2964 2.4523 4.3016 9.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8898 -147.6213 -160.9930 12.5045 15.2553 -9.2023

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