GENERAL INFO

Title: 000133732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 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: -912.759923004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3041 -11.6520 -0.5887 12.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2636 -127.1414 -117.6829 7.3546 0.8491 -0.2222

JOB |

Energies

Energy Value Units
SCF Done: -912.759903443 Eh
Zero-point correction 0.237428 Eh
Thermal correction to Energy 0.255267 Eh
Thermal correction to Enthalpy 0.256211 Eh
Thermal correction to Gibbs Free Energy 0.189300 Eh
Sum of electronic and zero-point Energies -912.522475 Eh
Sum of electronic and thermal Energies -912.504637 Eh
Sum of electronic and thermal Enthalpies -912.503693 Eh
Sum of electronic and thermal Free Energies -912.570604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4157 11.6249 0.0665 12.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4595 -126.7087 -117.6678 8.9045 -0.7121 -0.1053

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