GENERAL INFO

Title: 000081477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -440.856852906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5378 -0.7526 0.0038 0.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0116 -58.2992 -64.9810 -2.0439 0.0147 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -440.856861857 Eh
Zero-point correction 0.172839 Eh
Thermal correction to Energy 0.183489 Eh
Thermal correction to Enthalpy 0.184433 Eh
Thermal correction to Gibbs Free Energy 0.138024 Eh
Sum of electronic and zero-point Energies -440.684023 Eh
Sum of electronic and thermal Energies -440.673373 Eh
Sum of electronic and thermal Enthalpies -440.672429 Eh
Sum of electronic and thermal Free Energies -440.718838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5225 -0.7632 -0.0038 0.9250

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1019 -58.1310 -64.9809 2.3952 0.0147 0.0017

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