GENERAL INFO

Title: 000086702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58391
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: -533.102313859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2368 2.6219 -1.4332 6.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0016 -58.1096 -65.4065 -6.3442 1.3389 -5.2332

JOB |

Energies

Energy Value Units
SCF Done: -533.102335780 Eh
Zero-point correction 0.187373 Eh
Thermal correction to Energy 0.198743 Eh
Thermal correction to Enthalpy 0.199688 Eh
Thermal correction to Gibbs Free Energy 0.150704 Eh
Sum of electronic and zero-point Energies -532.914963 Eh
Sum of electronic and thermal Energies -532.903592 Eh
Sum of electronic and thermal Enthalpies -532.902648 Eh
Sum of electronic and thermal Free Energies -532.951631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7022 3.4569 1.5127 6.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5588 -61.4447 -65.2692 9.8883 2.4938 4.8578

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