GENERAL INFO

Title: 000007592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -592.124543286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9382 1.5960 -0.1519 3.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4659 -83.2873 -77.9886 -0.1854 -3.8168 -1.8111

JOB |

Energies

Energy Value Units
SCF Done: -592.124568443 Eh
Zero-point correction 0.189294 Eh
Thermal correction to Energy 0.201555 Eh
Thermal correction to Enthalpy 0.202500 Eh
Thermal correction to Gibbs Free Energy 0.149339 Eh
Sum of electronic and zero-point Energies -591.935275 Eh
Sum of electronic and thermal Energies -591.923013 Eh
Sum of electronic and thermal Enthalpies -591.922069 Eh
Sum of electronic and thermal Free Energies -591.975229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0675 -1.3072 -0.2924 3.3472

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0145 -83.7116 -78.0038 -3.4515 0.4757 -0.0732

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