GENERAL INFO

Title: 000054143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34943
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: -554.032458983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9063 0.4233 -0.1768 1.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7036 -71.8455 -69.3464 2.5195 -0.1388 -0.0320

JOB |

Energies

Energy Value Units
SCF Done: -554.032427908 Eh
Zero-point correction 0.183283 Eh
Thermal correction to Energy 0.194672 Eh
Thermal correction to Enthalpy 0.195616 Eh
Thermal correction to Gibbs Free Energy 0.146297 Eh
Sum of electronic and zero-point Energies -553.849145 Eh
Sum of electronic and thermal Energies -553.837756 Eh
Sum of electronic and thermal Enthalpies -553.836812 Eh
Sum of electronic and thermal Free Energies -553.886131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9183 0.2403 -0.3257 1.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0284 -70.6860 -70.5800 2.0112 -1.0802 1.3016

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