GENERAL INFO

Title: 000107306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85200
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: -440.821200405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2458 4.2927 -0.9177 6.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3114 -66.4847 -56.6442 1.2201 4.5910 -0.3335

JOB |

Energies

Energy Value Units
SCF Done: -440.821222651 Eh
Zero-point correction 0.173449 Eh
Thermal correction to Energy 0.183509 Eh
Thermal correction to Enthalpy 0.184453 Eh
Thermal correction to Gibbs Free Energy 0.137025 Eh
Sum of electronic and zero-point Energies -440.647774 Eh
Sum of electronic and thermal Energies -440.637714 Eh
Sum of electronic and thermal Enthalpies -440.636770 Eh
Sum of electronic and thermal Free Energies -440.684197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3635 -4.1519 1.0093 6.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7517 -66.8002 -56.9075 -1.1754 -5.2878 -0.4359

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