GENERAL INFO

Title: 000145777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -767.348475308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2554 1.0550 -0.0001 1.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0514 -96.5563 -118.4314 4.8505 -0.0006 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -767.348468774 Eh
Zero-point correction 0.240989 Eh
Thermal correction to Energy 0.254527 Eh
Thermal correction to Enthalpy 0.255471 Eh
Thermal correction to Gibbs Free Energy 0.201212 Eh
Sum of electronic and zero-point Energies -767.107480 Eh
Sum of electronic and thermal Energies -767.093942 Eh
Sum of electronic and thermal Enthalpies -767.092998 Eh
Sum of electronic and thermal Free Energies -767.147257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2477 1.0643 0.0001 1.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2635 -96.4842 -118.4313 -4.9118 -0.0006 0.0002

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