GENERAL INFO

Title: 000135343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1041.12658343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9147 0.7458 1.6402 4.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0280 -146.3416 -150.1205 -5.6560 -15.1396 2.5022

JOB |

Energies

Energy Value Units
SCF Done: -1041.12650877 Eh
Zero-point correction 0.423866 Eh
Thermal correction to Energy 0.448532 Eh
Thermal correction to Enthalpy 0.449476 Eh
Thermal correction to Gibbs Free Energy 0.368546 Eh
Sum of electronic and zero-point Energies -1040.702643 Eh
Sum of electronic and thermal Energies -1040.677977 Eh
Sum of electronic and thermal Enthalpies -1040.677033 Eh
Sum of electronic and thermal Free Energies -1040.757963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9420 -1.3150 1.1394 4.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3175 -144.3496 -151.5646 -11.7298 11.0595 -0.1246

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