GENERAL INFO

Title: 000149798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 1
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: -478.893009205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5873 1.6376 -0.7501 3.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5943 -64.9693 -65.9876 -0.3881 -0.5878 -0.1262

JOB |

Energies

Energy Value Units
SCF Done: -478.893011983 Eh
Zero-point correction 0.180079 Eh
Thermal correction to Energy 0.190762 Eh
Thermal correction to Enthalpy 0.191706 Eh
Thermal correction to Gibbs Free Energy 0.143484 Eh
Sum of electronic and zero-point Energies -478.712933 Eh
Sum of electronic and thermal Energies -478.702250 Eh
Sum of electronic and thermal Enthalpies -478.701306 Eh
Sum of electronic and thermal Free Energies -478.749528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5717 -1.7701 -0.4391 3.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0817 -64.9471 -65.8509 -0.5433 0.4219 0.1561

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