GENERAL INFO

Title: 000296675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O2
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: -765.151742755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0553 -1.1249 -0.5944 1.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9366 -113.4610 -102.5527 -9.6044 -3.4477 1.7071

JOB |

Energies

Energy Value Units
SCF Done: -765.151723338 Eh
Zero-point correction 0.209309 Eh
Thermal correction to Energy 0.222884 Eh
Thermal correction to Enthalpy 0.223828 Eh
Thermal correction to Gibbs Free Energy 0.168222 Eh
Sum of electronic and zero-point Energies -764.942414 Eh
Sum of electronic and thermal Energies -764.928840 Eh
Sum of electronic and thermal Enthalpies -764.927896 Eh
Sum of electronic and thermal Free Energies -764.983501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0535 -1.2704 -0.0694 1.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9073 -110.2708 -105.7533 -10.1211 0.8764 5.2942

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