GENERAL INFO

Title: 000073201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 4
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: -917.812640140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9548 -2.6471 0.2878 3.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7405 -133.6983 -113.4769 -4.1482 -0.6924 4.8229

JOB |

Energies

Energy Value Units
SCF Done: -917.812649394 Eh
Zero-point correction 0.260878 Eh
Thermal correction to Energy 0.278222 Eh
Thermal correction to Enthalpy 0.279166 Eh
Thermal correction to Gibbs Free Energy 0.214572 Eh
Sum of electronic and zero-point Energies -917.551772 Eh
Sum of electronic and thermal Energies -917.534427 Eh
Sum of electronic and thermal Enthalpies -917.533483 Eh
Sum of electronic and thermal Free Energies -917.598077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9895 -2.6040 0.3208 3.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3048 -133.5476 -113.6134 -3.0678 -0.8049 5.1114

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