GENERAL INFO

Title: 000152427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -594.464362137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9114 1.8824 -0.2328 2.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5579 -68.7596 -81.7105 -10.2114 3.6449 -0.3718

JOB |

Energies

Energy Value Units
SCF Done: -594.464404977 Eh
Zero-point correction 0.232545 Eh
Thermal correction to Energy 0.246546 Eh
Thermal correction to Enthalpy 0.247490 Eh
Thermal correction to Gibbs Free Energy 0.190884 Eh
Sum of electronic and zero-point Energies -594.231860 Eh
Sum of electronic and thermal Energies -594.217859 Eh
Sum of electronic and thermal Enthalpies -594.216915 Eh
Sum of electronic and thermal Free Energies -594.273521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8516 1.9291 -0.3167 2.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3704 -69.5934 -81.6187 -10.7057 4.1435 -0.8920

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