GENERAL INFO

Title: 000228404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
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: -554.063681207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6551 -2.5690 2.9201 4.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4704 -68.1865 -67.5528 1.0638 -3.7695 2.0159

JOB |

Energies

Energy Value Units
SCF Done: -554.063667765 Eh
Zero-point correction 0.185834 Eh
Thermal correction to Energy 0.196895 Eh
Thermal correction to Enthalpy 0.197839 Eh
Thermal correction to Gibbs Free Energy 0.148197 Eh
Sum of electronic and zero-point Energies -553.877833 Eh
Sum of electronic and thermal Energies -553.866773 Eh
Sum of electronic and thermal Enthalpies -553.865829 Eh
Sum of electronic and thermal Free Energies -553.915471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1072 3.4834 0.6246 4.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8283 -69.3192 -66.2618 1.8452 2.9326 -0.0896

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