GENERAL INFO

Title: 000045874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -788.328431903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1490 -2.6767 -1.6913 3.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1942 -107.9228 -109.9608 14.6012 8.8746 -3.6725

JOB |

Energies

Energy Value Units
SCF Done: -788.328437924 Eh
Zero-point correction 0.329426 Eh
Thermal correction to Energy 0.347710 Eh
Thermal correction to Enthalpy 0.348654 Eh
Thermal correction to Gibbs Free Energy 0.284932 Eh
Sum of electronic and zero-point Energies -787.999012 Eh
Sum of electronic and thermal Energies -787.980728 Eh
Sum of electronic and thermal Enthalpies -787.979784 Eh
Sum of electronic and thermal Free Energies -788.043506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0376 2.9939 -1.2374 3.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9553 -110.8773 -108.5934 15.7022 -5.0770 4.2168

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