GENERAL INFO

Title: 000126572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -476.727116731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0709 0.5545 0.1062 4.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7401 -58.3617 -61.2352 8.1419 -0.0325 -0.1086

JOB |

Energies

Energy Value Units
SCF Done: -476.727131388 Eh
Zero-point correction 0.150216 Eh
Thermal correction to Energy 0.159985 Eh
Thermal correction to Enthalpy 0.160929 Eh
Thermal correction to Gibbs Free Energy 0.114551 Eh
Sum of electronic and zero-point Energies -476.576916 Eh
Sum of electronic and thermal Energies -476.567146 Eh
Sum of electronic and thermal Enthalpies -476.566202 Eh
Sum of electronic and thermal Free Energies -476.612580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0297 0.8086 -0.0002 4.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7505 -59.3083 -61.2328 7.4023 0.0007 -0.0039

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