GENERAL INFO

Title: 000043384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 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: -917.413643793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0314 7.1517 0.0748 7.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2490 -131.6450 -129.9449 -3.4684 -0.1642 -0.1347

JOB |

Energies

Energy Value Units
SCF Done: -917.413642296 Eh
Zero-point correction 0.235274 Eh
Thermal correction to Energy 0.250083 Eh
Thermal correction to Enthalpy 0.251027 Eh
Thermal correction to Gibbs Free Energy 0.193115 Eh
Sum of electronic and zero-point Energies -917.178368 Eh
Sum of electronic and thermal Energies -917.163559 Eh
Sum of electronic and thermal Enthalpies -917.162615 Eh
Sum of electronic and thermal Free Energies -917.220527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0170 -7.1521 0.0013 7.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2626 -131.2019 -129.9426 -3.6117 0.0135 0.0129

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