GENERAL INFO

Title: 000064165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40178
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: -594.438298484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8776 -0.0705 -0.0124 4.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4366 -78.9630 -73.9286 -0.3559 -0.0549 -0.0157

JOB |

Energies

Energy Value Units
SCF Done: -594.438323759 Eh
Zero-point correction 0.239680 Eh
Thermal correction to Energy 0.249763 Eh
Thermal correction to Enthalpy 0.250707 Eh
Thermal correction to Gibbs Free Energy 0.204288 Eh
Sum of electronic and zero-point Energies -594.198644 Eh
Sum of electronic and thermal Energies -594.188561 Eh
Sum of electronic and thermal Enthalpies -594.187616 Eh
Sum of electronic and thermal Free Energies -594.234035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8780 0.0312 0.0009 4.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4442 -78.9576 -73.9283 -0.2247 -0.0003 0.0014

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