GENERAL INFO

Title: 000163485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 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: -934.812465019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5517 0.0489 -1.9200 4.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8834 -109.5599 -132.2671 7.3002 3.1503 -0.4296

JOB |

Energies

Energy Value Units
SCF Done: -934.812438467 Eh
Zero-point correction 0.259403 Eh
Thermal correction to Energy 0.275163 Eh
Thermal correction to Enthalpy 0.276107 Eh
Thermal correction to Gibbs Free Energy 0.216822 Eh
Sum of electronic and zero-point Energies -934.553035 Eh
Sum of electronic and thermal Energies -934.537275 Eh
Sum of electronic and thermal Enthalpies -934.536331 Eh
Sum of electronic and thermal Free Energies -934.595616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5694 0.1655 1.8797 4.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2065 -109.3618 -132.2098 -6.9412 3.3078 -0.5397

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