GENERAL INFO

Title: 000074325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42266
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: -554.064353548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1724 -5.1710 0.8689 5.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5839 -67.4501 -74.5290 -0.2687 1.0862 -0.4751

JOB |

Energies

Energy Value Units
SCF Done: -554.064354348 Eh
Zero-point correction 0.183943 Eh
Thermal correction to Energy 0.195667 Eh
Thermal correction to Enthalpy 0.196611 Eh
Thermal correction to Gibbs Free Energy 0.145361 Eh
Sum of electronic and zero-point Energies -553.880412 Eh
Sum of electronic and thermal Energies -553.868688 Eh
Sum of electronic and thermal Enthalpies -553.867743 Eh
Sum of electronic and thermal Free Energies -553.918993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1354 5.2442 0.0785 5.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5251 -67.4128 -74.5398 -1.0196 -0.7638 -0.3428

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