GENERAL INFO

Title: 000189494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 3
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: -630.420987432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3279 -0.6680 -1.5580 3.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7815 -88.2239 -76.6009 5.3968 3.6309 2.2617

JOB |

Energies

Energy Value Units
SCF Done: -630.420968813 Eh
Zero-point correction 0.214105 Eh
Thermal correction to Energy 0.225844 Eh
Thermal correction to Enthalpy 0.226788 Eh
Thermal correction to Gibbs Free Energy 0.176152 Eh
Sum of electronic and zero-point Energies -630.206864 Eh
Sum of electronic and thermal Energies -630.195125 Eh
Sum of electronic and thermal Enthalpies -630.194181 Eh
Sum of electronic and thermal Free Energies -630.244817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2336 -0.6487 -1.7520 3.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5813 -89.1909 -76.4029 3.9260 4.1664 0.1096

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