GENERAL INFO

Title: 000070571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -874.697826093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1534 -4.6885 -2.2158 5.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8448 -110.9009 -108.5662 0.1453 5.8292 -8.7881

JOB |

Energies

Energy Value Units
SCF Done: -874.697774443 Eh
Zero-point correction 0.232202 Eh
Thermal correction to Energy 0.248605 Eh
Thermal correction to Enthalpy 0.249549 Eh
Thermal correction to Gibbs Free Energy 0.184900 Eh
Sum of electronic and zero-point Energies -874.465573 Eh
Sum of electronic and thermal Energies -874.449170 Eh
Sum of electronic and thermal Enthalpies -874.448226 Eh
Sum of electronic and thermal Free Energies -874.512874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4732 4.6920 -2.0083 5.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6154 -111.3650 -108.2725 -0.7734 -4.9627 9.0324

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