GENERAL INFO

Title: 000187413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -962.599646455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3000 2.5066 0.7503 3.4837

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6250 -134.5492 -131.0393 -1.0784 9.2934 -7.8350

JOB |

Energies

Energy Value Units
SCF Done: -962.599710673 Eh
Zero-point correction 0.370908 Eh
Thermal correction to Energy 0.391774 Eh
Thermal correction to Enthalpy 0.392718 Eh
Thermal correction to Gibbs Free Energy 0.321223 Eh
Sum of electronic and zero-point Energies -962.228803 Eh
Sum of electronic and thermal Energies -962.207937 Eh
Sum of electronic and thermal Enthalpies -962.206993 Eh
Sum of electronic and thermal Free Energies -962.278487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0995 2.5992 0.9850 3.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7996 -141.0331 -124.3875 -3.1231 8.1187 0.9009

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