GENERAL INFO

Title: 000118513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -711.022694122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3371 -0.8676 1.7291 2.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0794 -89.1241 -96.9933 -15.4318 -1.1519 -0.8326

JOB |

Energies

Energy Value Units
SCF Done: -711.022615170 Eh
Zero-point correction 0.296108 Eh
Thermal correction to Energy 0.312255 Eh
Thermal correction to Enthalpy 0.313199 Eh
Thermal correction to Gibbs Free Energy 0.252490 Eh
Sum of electronic and zero-point Energies -710.726507 Eh
Sum of electronic and thermal Energies -710.710360 Eh
Sum of electronic and thermal Enthalpies -710.709416 Eh
Sum of electronic and thermal Free Energies -710.770125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4449 -1.0522 1.5282 2.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3694 -91.6990 -96.8962 -16.0446 -3.7877 0.4700

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