GENERAL INFO

Title: 000178502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 3
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: -802.297699866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3370 1.4131 0.0924 2.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2512 -88.6463 -108.8513 10.2065 0.7202 1.5845

JOB |

Energies

Energy Value Units
SCF Done: -802.297725697 Eh
Zero-point correction 0.209043 Eh
Thermal correction to Energy 0.222288 Eh
Thermal correction to Enthalpy 0.223232 Eh
Thermal correction to Gibbs Free Energy 0.169096 Eh
Sum of electronic and zero-point Energies -802.088682 Eh
Sum of electronic and thermal Energies -802.075438 Eh
Sum of electronic and thermal Enthalpies -802.074494 Eh
Sum of electronic and thermal Free Energies -802.128630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3400 -1.4109 0.0039 2.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6633 -88.4848 -108.9753 10.0217 -0.0295 0.0199

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