GENERAL INFO

Title: 000091504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 1
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: -615.046288231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 2.2063 0.0078 2.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0646 -92.0858 -81.4230 -0.0112 -2.7417 -0.0306

JOB |

Energies

Energy Value Units
SCF Done: -615.046297926 Eh
Zero-point correction 0.215080 Eh
Thermal correction to Energy 0.227203 Eh
Thermal correction to Enthalpy 0.228147 Eh
Thermal correction to Gibbs Free Energy 0.175018 Eh
Sum of electronic and zero-point Energies -614.831218 Eh
Sum of electronic and thermal Energies -614.819095 Eh
Sum of electronic and thermal Enthalpies -614.818151 Eh
Sum of electronic and thermal Free Energies -614.871280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -2.2064 0.0171 2.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1752 -92.0534 -81.3128 0.0335 2.8843 0.0904

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