GENERAL INFO

Title: 000141736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -766.330475948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1228 0.0001 0.3974 0.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1848 -115.6544 -103.2603 0.0002 0.1010 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -766.330475409 Eh
Zero-point correction 0.233439 Eh
Thermal correction to Energy 0.246578 Eh
Thermal correction to Enthalpy 0.247522 Eh
Thermal correction to Gibbs Free Energy 0.193913 Eh
Sum of electronic and zero-point Energies -766.097036 Eh
Sum of electronic and thermal Energies -766.083897 Eh
Sum of electronic and thermal Enthalpies -766.082953 Eh
Sum of electronic and thermal Free Energies -766.136562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1256 0.0000 0.3965 0.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2035 -115.6543 -103.2768 0.0000 0.2970 0.0001

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