GENERAL INFO

Title: 000066806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39109
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: -594.479266175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5668 0.2956 -0.0364 0.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0313 -67.0827 -82.6908 -3.1482 -0.1110 -0.4359

JOB |

Energies

Energy Value Units
SCF Done: -594.479256393 Eh
Zero-point correction 0.233434 Eh
Thermal correction to Energy 0.247735 Eh
Thermal correction to Enthalpy 0.248680 Eh
Thermal correction to Gibbs Free Energy 0.192353 Eh
Sum of electronic and zero-point Energies -594.245822 Eh
Sum of electronic and thermal Energies -594.231521 Eh
Sum of electronic and thermal Enthalpies -594.230577 Eh
Sum of electronic and thermal Free Energies -594.286904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5701 0.2909 0.0180 0.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1307 -66.9756 -82.6970 3.1722 -0.0096 0.0322

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