GENERAL INFO

Title: 000017819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11455
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: -401.597516329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1236 1.7834 0.0020 2.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3948 -47.1848 -58.7970 4.7961 -0.0064 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -401.597524374 Eh
Zero-point correction 0.145158 Eh
Thermal correction to Energy 0.154291 Eh
Thermal correction to Enthalpy 0.155235 Eh
Thermal correction to Gibbs Free Energy 0.112121 Eh
Sum of electronic and zero-point Energies -401.452366 Eh
Sum of electronic and thermal Energies -401.443233 Eh
Sum of electronic and thermal Enthalpies -401.442289 Eh
Sum of electronic and thermal Free Energies -401.485404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0756 -1.8390 -0.0020 2.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3107 -47.3729 -58.7972 -4.6749 0.0062 0.0021

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