GENERAL INFO

Title: 000135026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1042.26493272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3799 -1.2211 -3.3350 3.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1495 -141.1979 -150.7880 3.7120 4.6744 -0.8696

JOB |

Energies

Energy Value Units
SCF Done: -1042.26492801 Eh
Zero-point correction 0.450394 Eh
Thermal correction to Energy 0.474222 Eh
Thermal correction to Enthalpy 0.475166 Eh
Thermal correction to Gibbs Free Energy 0.395112 Eh
Sum of electronic and zero-point Energies -1041.814534 Eh
Sum of electronic and thermal Energies -1041.790706 Eh
Sum of electronic and thermal Enthalpies -1041.789762 Eh
Sum of electronic and thermal Free Energies -1041.869816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3812 -1.1664 3.3545 3.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2296 -140.9298 -150.6785 -3.5725 4.4714 0.3764

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