GENERAL INFO

Title: 000233526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12O
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: -767.362301296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5945 4.0723 0.0003 4.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1680 -102.7022 -115.3041 8.8508 0.1514 0.0844

JOB |

Energies

Energy Value Units
SCF Done: -767.362299828 Eh
Zero-point correction 0.240979 Eh
Thermal correction to Energy 0.254919 Eh
Thermal correction to Enthalpy 0.255863 Eh
Thermal correction to Gibbs Free Energy 0.200472 Eh
Sum of electronic and zero-point Energies -767.121321 Eh
Sum of electronic and thermal Energies -767.107381 Eh
Sum of electronic and thermal Enthalpies -767.106437 Eh
Sum of electronic and thermal Free Energies -767.161828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9151 -3.8493 0.0002 4.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8109 -101.4522 -115.3057 -9.8551 0.0002 -0.0007

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