GENERAL INFO

Title: 000070732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 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: -401.592816278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6312 0.0458 0.0002 0.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7494 -53.4208 -55.7025 8.0172 -0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -401.592821659 Eh
Zero-point correction 0.144229 Eh
Thermal correction to Energy 0.153371 Eh
Thermal correction to Enthalpy 0.154315 Eh
Thermal correction to Gibbs Free Energy 0.110029 Eh
Sum of electronic and zero-point Energies -401.448593 Eh
Sum of electronic and thermal Energies -401.439450 Eh
Sum of electronic and thermal Enthalpies -401.438506 Eh
Sum of electronic and thermal Free Energies -401.482793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6298 -0.0620 0.0002 0.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3789 -53.8236 -55.7027 7.7907 0.0007 0.0000

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