GENERAL INFO

Title: 000081220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -768.492638857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4675 0.5841 -0.6954 1.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0084 -101.2544 -104.1989 0.7732 -1.5711 -3.6090

JOB |

Energies

Energy Value Units
SCF Done: -768.492682659 Eh
Zero-point correction 0.260424 Eh
Thermal correction to Energy 0.274789 Eh
Thermal correction to Enthalpy 0.275733 Eh
Thermal correction to Gibbs Free Energy 0.216900 Eh
Sum of electronic and zero-point Energies -768.232258 Eh
Sum of electronic and thermal Energies -768.217894 Eh
Sum of electronic and thermal Enthalpies -768.216950 Eh
Sum of electronic and thermal Free Energies -768.275783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4708 0.6840 0.5947 1.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9947 -100.2660 -105.2603 -1.0293 -1.2949 3.0132

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