GENERAL INFO

Title: 000283486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178482
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: -989.152932978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8201 -0.0900 -0.0017 2.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8880 -123.9585 -121.0014 -12.9175 0.0073 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -989.152931740 Eh
Zero-point correction 0.266603 Eh
Thermal correction to Energy 0.283984 Eh
Thermal correction to Enthalpy 0.284928 Eh
Thermal correction to Gibbs Free Energy 0.219513 Eh
Sum of electronic and zero-point Energies -988.886329 Eh
Sum of electronic and thermal Energies -988.868948 Eh
Sum of electronic and thermal Enthalpies -988.868004 Eh
Sum of electronic and thermal Free Energies -988.933419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8192 -0.1155 0.0017 2.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8003 -124.1953 -121.0016 12.7446 0.0072 -0.0010

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