GENERAL INFO

Title: 000136573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69493
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: -515.964610605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0057 2.8785 0.1243 3.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1613 -80.7100 -64.3573 2.3958 -0.4222 -1.5895

JOB |

Energies

Energy Value Units
SCF Done: -515.964619747 Eh
Zero-point correction 0.173552 Eh
Thermal correction to Energy 0.186643 Eh
Thermal correction to Enthalpy 0.187587 Eh
Thermal correction to Gibbs Free Energy 0.132864 Eh
Sum of electronic and zero-point Energies -515.791068 Eh
Sum of electronic and thermal Energies -515.777977 Eh
Sum of electronic and thermal Enthalpies -515.777033 Eh
Sum of electronic and thermal Free Energies -515.831756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1400 -2.8305 0.0394 3.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8817 -81.5522 -64.2503 -0.7363 0.0722 -0.0011

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