GENERAL INFO

Title: 000264607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O4
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: -989.062467356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6356 4.4540 1.1148 8.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3937 -137.6375 -116.1468 -4.1860 -2.1381 -2.7923

JOB |

Energies

Energy Value Units
SCF Done: -989.062464052 Eh
Zero-point correction 0.264341 Eh
Thermal correction to Energy 0.283439 Eh
Thermal correction to Enthalpy 0.284384 Eh
Thermal correction to Gibbs Free Energy 0.213090 Eh
Sum of electronic and zero-point Energies -988.798123 Eh
Sum of electronic and thermal Energies -988.779025 Eh
Sum of electronic and thermal Enthalpies -988.778081 Eh
Sum of electronic and thermal Free Energies -988.849374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6270 -4.5304 0.8319 8.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7565 -137.7551 -115.7442 -4.8532 0.6738 0.1561

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