GENERAL INFO

Title: 000164875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 N 1 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: -1046.81663140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7322 3.0613 0.0842 7.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8534 -114.3679 -133.8216 -6.5606 -1.1328 1.1957

JOB |

Energies

Energy Value Units
SCF Done: -1046.81662581 Eh
Zero-point correction 0.245100 Eh
Thermal correction to Energy 0.262219 Eh
Thermal correction to Enthalpy 0.263163 Eh
Thermal correction to Gibbs Free Energy 0.199193 Eh
Sum of electronic and zero-point Energies -1046.571525 Eh
Sum of electronic and thermal Energies -1046.554407 Eh
Sum of electronic and thermal Enthalpies -1046.553463 Eh
Sum of electronic and thermal Free Energies -1046.617432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6528 3.2308 0.0228 7.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0975 -113.8032 -133.8718 5.4732 0.0259 0.2999

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