GENERAL INFO

Title: 000045960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -845.202342636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8389 -1.4434 -1.2317 11.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2528 -96.6934 -112.0098 5.6958 -7.0383 2.7509

JOB |

Energies

Energy Value Units
SCF Done: -845.202306712 Eh
Zero-point correction 0.379581 Eh
Thermal correction to Energy 0.401582 Eh
Thermal correction to Enthalpy 0.402526 Eh
Thermal correction to Gibbs Free Energy 0.328461 Eh
Sum of electronic and zero-point Energies -844.822725 Eh
Sum of electronic and thermal Energies -844.800725 Eh
Sum of electronic and thermal Enthalpies -844.799780 Eh
Sum of electronic and thermal Free Energies -844.873846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8803 -1.6698 -1.0985 11.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0636 -96.1955 -112.4336 3.3826 -7.5944 0.6825

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