GENERAL INFO

Title: 000069776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -949.748020697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0010 -0.0002 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0893 -106.0222 -116.9160 -0.0017 -7.0599 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -949.748016250 Eh
Zero-point correction 0.236739 Eh
Thermal correction to Energy 0.254037 Eh
Thermal correction to Enthalpy 0.254982 Eh
Thermal correction to Gibbs Free Energy 0.186303 Eh
Sum of electronic and zero-point Energies -949.511278 Eh
Sum of electronic and thermal Energies -949.493979 Eh
Sum of electronic and thermal Enthalpies -949.493035 Eh
Sum of electronic and thermal Free Energies -949.561713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0010 -0.0002 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1661 -106.0222 -116.8394 0.0002 -6.4992 -0.0001

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