GENERAL INFO

Title: 000102724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 O 2
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: -1001.83740028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1994 -0.3938 0.0627 0.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6202 -143.9136 -134.1215 -7.2260 -7.9926 -8.5692

JOB |

Energies

Energy Value Units
SCF Done: -1001.83742274 Eh
Zero-point correction 0.402311 Eh
Thermal correction to Energy 0.421460 Eh
Thermal correction to Enthalpy 0.422404 Eh
Thermal correction to Gibbs Free Energy 0.355702 Eh
Sum of electronic and zero-point Energies -1001.435112 Eh
Sum of electronic and thermal Energies -1001.415963 Eh
Sum of electronic and thermal Enthalpies -1001.415019 Eh
Sum of electronic and thermal Free Energies -1001.481721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2203 0.3801 -0.0712 0.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4253 -145.3099 -132.8706 7.5812 7.0901 -8.2017

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