GENERAL INFO

Title: 000118213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 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: -743.580758261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3117 1.5437 2.8401 3.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4833 -90.4025 -75.5332 14.7591 -9.7729 -1.4036

JOB |

Energies

Energy Value Units
SCF Done: -743.580763067 Eh
Zero-point correction 0.218381 Eh
Thermal correction to Energy 0.234278 Eh
Thermal correction to Enthalpy 0.235222 Eh
Thermal correction to Gibbs Free Energy 0.174130 Eh
Sum of electronic and zero-point Energies -743.362382 Eh
Sum of electronic and thermal Energies -743.346485 Eh
Sum of electronic and thermal Enthalpies -743.345541 Eh
Sum of electronic and thermal Free Energies -743.406633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3010 1.5446 -2.8483 3.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0988 -91.3127 -76.0646 -14.8375 -9.6408 1.4156

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