GENERAL INFO

Title: 000186052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110711
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: -989.193466526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3136 1.2790 -0.4990 2.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7475 -112.0856 -125.7330 -3.9132 1.2374 -5.7828

JOB |

Energies

Energy Value Units
SCF Done: -989.193473597 Eh
Zero-point correction 0.266487 Eh
Thermal correction to Energy 0.285697 Eh
Thermal correction to Enthalpy 0.286641 Eh
Thermal correction to Gibbs Free Energy 0.215454 Eh
Sum of electronic and zero-point Energies -988.926986 Eh
Sum of electronic and thermal Energies -988.907777 Eh
Sum of electronic and thermal Enthalpies -988.906833 Eh
Sum of electronic and thermal Free Energies -988.978020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4270 -1.1626 -0.0110 2.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1095 -109.1543 -127.8541 6.3870 0.0352 0.0604

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