GENERAL INFO

Title: 000190479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 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: -994.703387703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7144 5.9852 -0.0572 7.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0953 -128.4745 -143.2643 -28.2582 0.2766 -0.0293

JOB |

Energies

Energy Value Units
SCF Done: -994.703385440 Eh
Zero-point correction 0.268287 Eh
Thermal correction to Energy 0.285326 Eh
Thermal correction to Enthalpy 0.286270 Eh
Thermal correction to Gibbs Free Energy 0.222765 Eh
Sum of electronic and zero-point Energies -994.435098 Eh
Sum of electronic and thermal Energies -994.418059 Eh
Sum of electronic and thermal Enthalpies -994.417115 Eh
Sum of electronic and thermal Free Energies -994.480620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7610 5.9485 0.0034 7.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3060 -127.7644 -143.2636 -27.9685 -0.0160 -0.0127

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