GENERAL INFO

Title: 000014322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9396
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: -554.065645061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6624 1.5781 0.3428 2.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7161 -68.7752 -74.0574 4.6156 1.6267 1.0307

JOB |

Energies

Energy Value Units
SCF Done: -554.065643277 Eh
Zero-point correction 0.183409 Eh
Thermal correction to Energy 0.195726 Eh
Thermal correction to Enthalpy 0.196670 Eh
Thermal correction to Gibbs Free Energy 0.142650 Eh
Sum of electronic and zero-point Energies -553.882235 Eh
Sum of electronic and thermal Energies -553.869917 Eh
Sum of electronic and thermal Enthalpies -553.868973 Eh
Sum of electronic and thermal Free Energies -553.922993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5626 -1.7114 0.0177 2.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6945 -67.6516 -74.2752 5.9325 -0.0708 0.0481

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