GENERAL INFO

Title: 000048035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -919.788101415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6427 -0.5269 -0.4051 0.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6130 -107.0089 -137.1584 0.3080 5.7545 0.6978

JOB |

Energies

Energy Value Units
SCF Done: -919.788132534 Eh
Zero-point correction 0.279584 Eh
Thermal correction to Energy 0.295875 Eh
Thermal correction to Enthalpy 0.296820 Eh
Thermal correction to Gibbs Free Energy 0.236583 Eh
Sum of electronic and zero-point Energies -919.508549 Eh
Sum of electronic and thermal Energies -919.492257 Eh
Sum of electronic and thermal Enthalpies -919.491313 Eh
Sum of electronic and thermal Free Energies -919.551550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6539 -0.5122 0.4057 0.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5398 -106.9989 -137.0657 -0.6001 6.0291 -0.2433

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