GENERAL INFO

Title: 000074770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -593.249401318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2810 0.8651 -1.1811 1.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6785 -69.9391 -81.4217 -16.9440 1.0031 7.5803

JOB |

Energies

Energy Value Units
SCF Done: -593.249412586 Eh
Zero-point correction 0.210658 Eh
Thermal correction to Energy 0.223818 Eh
Thermal correction to Enthalpy 0.224762 Eh
Thermal correction to Gibbs Free Energy 0.169934 Eh
Sum of electronic and zero-point Energies -593.038755 Eh
Sum of electronic and thermal Energies -593.025594 Eh
Sum of electronic and thermal Enthalpies -593.024650 Eh
Sum of electronic and thermal Free Energies -593.079478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2279 0.1605 -1.4647 1.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2193 -68.1505 -85.4308 -13.4840 8.6087 -0.3791

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