GENERAL INFO

Title: 000151568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -952.251832033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0414 3.5268 1.0934 3.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4121 -112.2071 -120.9090 -1.5679 -2.6708 1.9557

JOB |

Energies

Energy Value Units
SCF Done: -952.251854651 Eh
Zero-point correction 0.281894 Eh
Thermal correction to Energy 0.300438 Eh
Thermal correction to Enthalpy 0.301382 Eh
Thermal correction to Gibbs Free Energy 0.235257 Eh
Sum of electronic and zero-point Energies -951.969960 Eh
Sum of electronic and thermal Energies -951.951417 Eh
Sum of electronic and thermal Enthalpies -951.950473 Eh
Sum of electronic and thermal Free Energies -952.016598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6094 -3.6493 -1.0144 3.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8447 -111.7885 -121.1254 -0.7610 1.9023 1.5267

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