GENERAL INFO

Title: 000078533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 2
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: -515.976611981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8333 -2.2510 -1.5669 2.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1180 -61.1748 -68.6504 -5.1950 2.6791 0.2647

JOB |

Energies

Energy Value Units
SCF Done: -515.976596060 Eh
Zero-point correction 0.176089 Eh
Thermal correction to Energy 0.187855 Eh
Thermal correction to Enthalpy 0.188799 Eh
Thermal correction to Gibbs Free Energy 0.139015 Eh
Sum of electronic and zero-point Energies -515.800507 Eh
Sum of electronic and thermal Energies -515.788741 Eh
Sum of electronic and thermal Enthalpies -515.787797 Eh
Sum of electronic and thermal Free Energies -515.837581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6260 -2.3819 -1.4674 2.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4239 -62.2478 -68.6483 -4.6829 2.8827 0.0469

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