GENERAL INFO

Title: 000032976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -790.853104288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9703 -6.0046 0.0728 6.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0902 -70.6858 -100.8417 -3.4841 10.6266 -0.9502

JOB |

Energies

Energy Value Units
SCF Done: -790.853009164 Eh
Zero-point correction 0.374046 Eh
Thermal correction to Energy 0.392950 Eh
Thermal correction to Enthalpy 0.393894 Eh
Thermal correction to Gibbs Free Energy 0.324351 Eh
Sum of electronic and zero-point Energies -790.478963 Eh
Sum of electronic and thermal Energies -790.460059 Eh
Sum of electronic and thermal Enthalpies -790.459115 Eh
Sum of electronic and thermal Free Energies -790.528658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6688 5.5857 0.0847 6.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6381 -71.7789 -102.5697 2.2405 -9.8141 -1.5655

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