GENERAL INFO

Title: 000074537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 O 1
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: -458.033333976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 4.3009 0.0061 4.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8724 -54.5666 -61.2298 0.0015 -0.0796 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -458.033332589 Eh
Zero-point correction 0.182109 Eh
Thermal correction to Energy 0.194201 Eh
Thermal correction to Enthalpy 0.195145 Eh
Thermal correction to Gibbs Free Energy 0.141525 Eh
Sum of electronic and zero-point Energies -457.851223 Eh
Sum of electronic and thermal Energies -457.839131 Eh
Sum of electronic and thermal Enthalpies -457.838187 Eh
Sum of electronic and thermal Free Energies -457.891807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -4.3008 0.0018 4.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8714 -54.6830 -61.2309 -0.0009 -0.0067 -0.0018

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