GENERAL INFO

Title: 000101361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82748
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: -594.466398066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9346 2.6864 -0.4784 2.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5865 -91.6051 -76.9177 -4.9857 -1.5120 2.1688

JOB |

Energies

Energy Value Units
SCF Done: -594.466406493 Eh
Zero-point correction 0.229727 Eh
Thermal correction to Energy 0.244680 Eh
Thermal correction to Enthalpy 0.245624 Eh
Thermal correction to Gibbs Free Energy 0.186510 Eh
Sum of electronic and zero-point Energies -594.236680 Eh
Sum of electronic and thermal Energies -594.221727 Eh
Sum of electronic and thermal Enthalpies -594.220782 Eh
Sum of electronic and thermal Free Energies -594.279897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9839 2.6498 0.5737 2.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3793 -91.9126 -77.2919 4.3025 -1.3682 -3.0120

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