GENERAL INFO

Title: 000091461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59065
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: -521.716169745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2206 -0.3217 0.6174 1.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8287 -71.6530 -72.3675 -0.6671 4.4949 -2.9426

JOB |

Energies

Energy Value Units
SCF Done: -521.716160402 Eh
Zero-point correction 0.278804 Eh
Thermal correction to Energy 0.290457 Eh
Thermal correction to Enthalpy 0.291401 Eh
Thermal correction to Gibbs Free Energy 0.241840 Eh
Sum of electronic and zero-point Energies -521.437356 Eh
Sum of electronic and thermal Energies -521.425704 Eh
Sum of electronic and thermal Enthalpies -521.424760 Eh
Sum of electronic and thermal Free Energies -521.474321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2104 -0.3332 -0.6311 1.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6157 -71.5293 -72.6715 0.8063 4.5690 2.9072

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