GENERAL INFO

Title: 000219943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2
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: -766.384707606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4555 1.6695 0.0214 1.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4820 -96.3614 -109.5320 3.0669 -0.5798 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -766.384708145 Eh
Zero-point correction 0.232400 Eh
Thermal correction to Energy 0.246814 Eh
Thermal correction to Enthalpy 0.247759 Eh
Thermal correction to Gibbs Free Energy 0.190409 Eh
Sum of electronic and zero-point Energies -766.152308 Eh
Sum of electronic and thermal Energies -766.137894 Eh
Sum of electronic and thermal Enthalpies -766.136950 Eh
Sum of electronic and thermal Free Energies -766.194299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4909 1.6596 -0.0040 1.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4640 -96.1202 -109.5433 3.1820 -0.0112 0.0108

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