GENERAL INFO

Title: 000013451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -690.027645269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5666 -3.7817 -0.3823 4.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4634 -92.5120 -100.0412 -0.8105 2.2825 2.1968

JOB |

Energies

Energy Value Units
SCF Done: -690.027423602 Eh
Zero-point correction 0.289365 Eh
Thermal correction to Energy 0.303439 Eh
Thermal correction to Enthalpy 0.304383 Eh
Thermal correction to Gibbs Free Energy 0.247516 Eh
Sum of electronic and zero-point Energies -689.738059 Eh
Sum of electronic and thermal Energies -689.723985 Eh
Sum of electronic and thermal Enthalpies -689.723041 Eh
Sum of electronic and thermal Free Energies -689.779907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5966 3.7781 0.1308 4.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4262 -92.1740 -100.5121 -1.2999 -2.3458 -1.1560

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