GENERAL INFO

Title: 000071902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 3
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: -1080.58630011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9405 -2.0985 -0.0560 4.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5411 -153.7498 -147.6269 5.3620 7.7391 -6.1704

JOB |

Energies

Energy Value Units
SCF Done: -1080.58617048 Eh
Zero-point correction 0.473117 Eh
Thermal correction to Energy 0.495136 Eh
Thermal correction to Enthalpy 0.496080 Eh
Thermal correction to Gibbs Free Energy 0.425739 Eh
Sum of electronic and zero-point Energies -1080.113054 Eh
Sum of electronic and thermal Energies -1080.091035 Eh
Sum of electronic and thermal Enthalpies -1080.090091 Eh
Sum of electronic and thermal Free Energies -1080.160432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9290 2.1078 0.2331 4.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0002 -153.1503 -148.5628 -5.0567 -8.0421 -6.5737

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