GENERAL INFO

Title: 000043471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29242
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: -554.079340136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0828 0.9383 0.2466 3.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9117 -59.5074 -74.3467 8.8707 1.1504 1.6774

JOB |

Energies

Energy Value Units
SCF Done: -554.079340514 Eh
Zero-point correction 0.183135 Eh
Thermal correction to Energy 0.194600 Eh
Thermal correction to Enthalpy 0.195545 Eh
Thermal correction to Gibbs Free Energy 0.145621 Eh
Sum of electronic and zero-point Energies -553.896206 Eh
Sum of electronic and thermal Energies -553.884740 Eh
Sum of electronic and thermal Enthalpies -553.883796 Eh
Sum of electronic and thermal Free Energies -553.933720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1011 0.9095 -0.0097 3.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3699 -59.6843 -74.5350 8.9026 0.0210 -0.0416

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