GENERAL INFO

Title: 000272008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O4
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: -952.300291340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 4.6669 0.0871 4.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1447 -123.8463 -113.2419 -3.1442 -4.0020 8.2066

JOB |

Energies

Energy Value Units
SCF Done: -952.300281809 Eh
Zero-point correction 0.284340 Eh
Thermal correction to Energy 0.302040 Eh
Thermal correction to Enthalpy 0.302984 Eh
Thermal correction to Gibbs Free Energy 0.238146 Eh
Sum of electronic and zero-point Energies -952.015942 Eh
Sum of electronic and thermal Energies -951.998242 Eh
Sum of electronic and thermal Enthalpies -951.997298 Eh
Sum of electronic and thermal Free Energies -952.062136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0413 -4.6674 -0.0404 4.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1503 -124.4498 -113.3360 3.0185 4.2170 8.1594

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