GENERAL INFO

Title: 000015817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -518.354246445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8604 -1.7294 2.4707 3.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9395 -65.8655 -68.5525 -2.2051 -10.8780 -0.7052

JOB |

Energies

Energy Value Units
SCF Done: -518.354247241 Eh
Zero-point correction 0.220923 Eh
Thermal correction to Energy 0.234495 Eh
Thermal correction to Enthalpy 0.235439 Eh
Thermal correction to Gibbs Free Energy 0.178158 Eh
Sum of electronic and zero-point Energies -518.133324 Eh
Sum of electronic and thermal Energies -518.119753 Eh
Sum of electronic and thermal Enthalpies -518.118808 Eh
Sum of electronic and thermal Free Energies -518.176089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8575 -0.7881 -2.9118 3.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4414 -66.5134 -67.7834 5.8007 -9.9084 1.0713

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