GENERAL INFO

Title: 000237947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO2
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: -515.988151372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8551 1.6937 -0.0005 2.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7484 -67.9090 -67.5213 -0.8720 -0.0071 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -515.988152105 Eh
Zero-point correction 0.177863 Eh
Thermal correction to Energy 0.189045 Eh
Thermal correction to Enthalpy 0.189989 Eh
Thermal correction to Gibbs Free Energy 0.138933 Eh
Sum of electronic and zero-point Energies -515.810290 Eh
Sum of electronic and thermal Energies -515.799107 Eh
Sum of electronic and thermal Enthalpies -515.798163 Eh
Sum of electronic and thermal Free Energies -515.849219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8691 -1.6782 0.0001 2.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4613 -67.9358 -67.5213 -0.4124 -0.0001 -0.0008

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