GENERAL INFO

Title: 000209987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -789.521947847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1301 2.3933 1.1415 5.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2220 -107.1130 -110.3480 10.3106 7.7122 0.6893

JOB |

Energies

Energy Value Units
SCF Done: -789.521922170 Eh
Zero-point correction 0.349783 Eh
Thermal correction to Energy 0.370150 Eh
Thermal correction to Enthalpy 0.371094 Eh
Thermal correction to Gibbs Free Energy 0.297927 Eh
Sum of electronic and zero-point Energies -789.172139 Eh
Sum of electronic and thermal Energies -789.151773 Eh
Sum of electronic and thermal Enthalpies -789.150828 Eh
Sum of electronic and thermal Free Energies -789.223995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1185 2.5679 0.7451 5.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7930 -107.4808 -110.2727 12.0368 6.1613 0.3534

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