GENERAL INFO

Title: 000166842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -637.094702964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0809 1.1851 -3.0719 3.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6859 -91.4337 -95.6494 1.9761 1.1773 7.2594

JOB |

Energies

Energy Value Units
SCF Done: -637.094680636 Eh
Zero-point correction 0.312218 Eh
Thermal correction to Energy 0.328328 Eh
Thermal correction to Enthalpy 0.329272 Eh
Thermal correction to Gibbs Free Energy 0.267312 Eh
Sum of electronic and zero-point Energies -636.782462 Eh
Sum of electronic and thermal Energies -636.766353 Eh
Sum of electronic and thermal Enthalpies -636.765408 Eh
Sum of electronic and thermal Free Energies -636.827369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0478 1.7551 -2.8095 3.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3650 -87.2813 -100.1605 1.7570 1.1342 4.2326

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