GENERAL INFO

Title: 000108776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -554.063761379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7031 2.3440 -0.0133 3.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7134 -66.2745 -74.4209 -20.7469 0.7649 -0.3745

JOB |

Energies

Energy Value Units
SCF Done: -554.063752352 Eh
Zero-point correction 0.184478 Eh
Thermal correction to Energy 0.195336 Eh
Thermal correction to Enthalpy 0.196280 Eh
Thermal correction to Gibbs Free Energy 0.147717 Eh
Sum of electronic and zero-point Energies -553.879274 Eh
Sum of electronic and thermal Energies -553.868416 Eh
Sum of electronic and thermal Enthalpies -553.867472 Eh
Sum of electronic and thermal Free Energies -553.916036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6604 2.3841 0.1975 3.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3696 -67.0432 -74.4505 20.8681 0.6526 -0.0505

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