GENERAL INFO

Title: 000148702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80063
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: -919.803282597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4129 -2.2265 0.6729 2.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2089 -113.3545 -133.5977 4.8416 0.6368 4.1503

JOB |

Energies

Energy Value Units
SCF Done: -919.803292187 Eh
Zero-point correction 0.278022 Eh
Thermal correction to Energy 0.295085 Eh
Thermal correction to Enthalpy 0.296029 Eh
Thermal correction to Gibbs Free Energy 0.233489 Eh
Sum of electronic and zero-point Energies -919.525270 Eh
Sum of electronic and thermal Energies -919.508207 Eh
Sum of electronic and thermal Enthalpies -919.507263 Eh
Sum of electronic and thermal Free Energies -919.569803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3558 2.2165 0.7352 2.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8970 -113.2361 -133.9239 4.5865 -0.2396 -3.5599

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