GENERAL INFO

Title: 000202942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121013
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: -440.782072197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8012 -0.1855 0.0126 0.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6069 -56.1004 -60.0743 -4.2830 1.0454 2.6432

JOB |

Energies

Energy Value Units
SCF Done: -440.782068744 Eh
Zero-point correction 0.173501 Eh
Thermal correction to Energy 0.183581 Eh
Thermal correction to Enthalpy 0.184525 Eh
Thermal correction to Gibbs Free Energy 0.137437 Eh
Sum of electronic and zero-point Energies -440.608568 Eh
Sum of electronic and thermal Energies -440.598488 Eh
Sum of electronic and thermal Enthalpies -440.597543 Eh
Sum of electronic and thermal Free Energies -440.644632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8023 -0.1807 -0.0214 0.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8284 -55.6795 -60.5505 4.0977 1.3231 -2.2799

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