GENERAL INFO

Title: 000037044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -519.341926795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3406 -0.5172 -1.6710 2.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3185 -73.3971 -69.0528 2.8285 7.3693 -1.2421

JOB |

Energies

Energy Value Units
SCF Done: -519.341935283 Eh
Zero-point correction 0.229196 Eh
Thermal correction to Energy 0.241431 Eh
Thermal correction to Enthalpy 0.242375 Eh
Thermal correction to Gibbs Free Energy 0.190961 Eh
Sum of electronic and zero-point Energies -519.112739 Eh
Sum of electronic and thermal Energies -519.100505 Eh
Sum of electronic and thermal Enthalpies -519.099560 Eh
Sum of electronic and thermal Free Energies -519.150974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3244 0.4015 1.7243 2.9219

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5549 -71.2568 -71.0612 1.1848 7.4313 2.4803

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