GENERAL INFO

Title: 000058479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 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: -989.136108621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5105 -1.3284 -1.0664 2.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8941 -116.5863 -118.8750 -0.9945 7.9639 1.6226

JOB |

Energies

Energy Value Units
SCF Done: -989.136118911 Eh
Zero-point correction 0.266589 Eh
Thermal correction to Energy 0.284114 Eh
Thermal correction to Enthalpy 0.285058 Eh
Thermal correction to Gibbs Free Energy 0.216992 Eh
Sum of electronic and zero-point Energies -988.869530 Eh
Sum of electronic and thermal Energies -988.852005 Eh
Sum of electronic and thermal Enthalpies -988.851061 Eh
Sum of electronic and thermal Free Energies -988.919127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4937 1.3598 1.0504 2.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3627 -116.3042 -118.5615 0.7235 -8.4208 1.4626

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