GENERAL INFO

Title: 000097616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62660
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: -1155.65602723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9608 -2.5559 1.6743 3.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3471 -150.4576 -154.9264 13.0655 -9.4031 1.3603

JOB |

Energies

Energy Value Units
SCF Done: -1155.65594020 Eh
Zero-point correction 0.469849 Eh
Thermal correction to Energy 0.498479 Eh
Thermal correction to Enthalpy 0.499423 Eh
Thermal correction to Gibbs Free Energy 0.407247 Eh
Sum of electronic and zero-point Energies -1155.186091 Eh
Sum of electronic and thermal Energies -1155.157461 Eh
Sum of electronic and thermal Enthalpies -1155.156517 Eh
Sum of electronic and thermal Free Energies -1155.248694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9183 2.4780 1.8327 3.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1542 -151.3945 -154.3866 11.0821 11.6601 -1.0807

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