GENERAL INFO

Title: 000020025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -516.942939079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4944 -0.6500 0.0059 4.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9404 -69.7732 -66.1692 3.0002 0.0604 -0.1451

JOB |

Energies

Energy Value Units
SCF Done: -516.942939262 Eh
Zero-point correction 0.183905 Eh
Thermal correction to Energy 0.195414 Eh
Thermal correction to Enthalpy 0.196358 Eh
Thermal correction to Gibbs Free Energy 0.145476 Eh
Sum of electronic and zero-point Energies -516.759034 Eh
Sum of electronic and thermal Energies -516.747526 Eh
Sum of electronic and thermal Enthalpies -516.746581 Eh
Sum of electronic and thermal Free Energies -516.797464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4937 -0.6549 0.0097 4.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4290 -69.7954 -66.1698 -2.9268 0.0160 0.1481

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