GENERAL INFO

Title: 000061240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44957
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: -401.589686129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3475 0.7978 0.0008 2.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1248 -48.0574 -55.7861 8.2830 0.0028 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -401.589703155 Eh
Zero-point correction 0.145316 Eh
Thermal correction to Energy 0.154310 Eh
Thermal correction to Enthalpy 0.155254 Eh
Thermal correction to Gibbs Free Energy 0.111295 Eh
Sum of electronic and zero-point Energies -401.444387 Eh
Sum of electronic and thermal Energies -401.435393 Eh
Sum of electronic and thermal Enthalpies -401.434449 Eh
Sum of electronic and thermal Free Energies -401.478409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2416 -1.0589 0.0008 2.4791

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9256 -49.8914 -55.7863 8.4748 -0.0024 0.0008

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