GENERAL INFO

Title: 000007214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 O 2
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: -533.236642369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6830 -2.1696 6.4190 7.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6311 -66.0992 -64.3042 -7.5253 12.2196 -0.7285

JOB |

Energies

Energy Value Units
SCF Done: -533.236629103 Eh
Zero-point correction 0.187008 Eh
Thermal correction to Energy 0.200027 Eh
Thermal correction to Enthalpy 0.200972 Eh
Thermal correction to Gibbs Free Energy 0.146251 Eh
Sum of electronic and zero-point Energies -533.049621 Eh
Sum of electronic and thermal Energies -533.036602 Eh
Sum of electronic and thermal Enthalpies -533.035658 Eh
Sum of electronic and thermal Free Energies -533.090378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1096 4.6355 5.2127 7.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6202 -66.6626 -66.2608 5.3207 13.6688 -1.2983

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