GENERAL INFO

Title: 000085753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54051
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: -440.847356133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8918 0.7459 -0.0792 3.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8516 -54.3787 -62.0174 -4.0593 1.7371 -0.5872

JOB |

Energies

Energy Value Units
SCF Done: -440.847365575 Eh
Zero-point correction 0.173978 Eh
Thermal correction to Energy 0.184131 Eh
Thermal correction to Enthalpy 0.185075 Eh
Thermal correction to Gibbs Free Energy 0.138832 Eh
Sum of electronic and zero-point Energies -440.673388 Eh
Sum of electronic and thermal Energies -440.663234 Eh
Sum of electronic and thermal Enthalpies -440.662290 Eh
Sum of electronic and thermal Free Energies -440.708534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8965 0.7206 -0.0857 3.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3791 -54.4933 -61.8245 4.2169 0.6475 -1.3881

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