GENERAL INFO

Title: 000066737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -439.650943359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6613 -1.3135 -0.4094 3.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7500 -50.7404 -61.7289 -5.2969 -2.0847 -1.0790

JOB |

Energies

Energy Value Units
SCF Done: -439.650950616 Eh
Zero-point correction 0.152271 Eh
Thermal correction to Energy 0.161259 Eh
Thermal correction to Enthalpy 0.162203 Eh
Thermal correction to Gibbs Free Energy 0.118029 Eh
Sum of electronic and zero-point Energies -439.498680 Eh
Sum of electronic and thermal Energies -439.489691 Eh
Sum of electronic and thermal Enthalpies -439.488747 Eh
Sum of electronic and thermal Free Energies -439.532922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6247 1.3999 0.4464 3.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7755 -51.0746 -61.7847 5.7253 2.1564 -1.1592

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