GENERAL INFO

Title: 000097170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -521.712127630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6803 -0.5511 -1.0140 1.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2848 -70.3165 -79.8460 1.5267 4.7166 0.0356

JOB |

Energies

Energy Value Units
SCF Done: -521.712071107 Eh
Zero-point correction 0.277603 Eh
Thermal correction to Energy 0.289824 Eh
Thermal correction to Enthalpy 0.290768 Eh
Thermal correction to Gibbs Free Energy 0.238619 Eh
Sum of electronic and zero-point Energies -521.434468 Eh
Sum of electronic and thermal Energies -521.422247 Eh
Sum of electronic and thermal Enthalpies -521.421303 Eh
Sum of electronic and thermal Free Energies -521.473452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6757 -0.5193 1.0340 1.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3616 -70.3520 -79.8622 -1.4260 4.8512 -0.3359

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