GENERAL INFO

Title: 000001250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1001
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: -689.969757817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4548 -1.0816 -1.0268 3.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7507 -81.8651 -100.2156 -5.7007 -0.2337 -0.0389

JOB |

Energies

Energy Value Units
SCF Done: -689.969778605 Eh
Zero-point correction 0.285632 Eh
Thermal correction to Energy 0.301166 Eh
Thermal correction to Enthalpy 0.302110 Eh
Thermal correction to Gibbs Free Energy 0.243494 Eh
Sum of electronic and zero-point Energies -689.684146 Eh
Sum of electronic and thermal Energies -689.668612 Eh
Sum of electronic and thermal Enthalpies -689.667668 Eh
Sum of electronic and thermal Free Energies -689.726285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4104 -1.2752 0.9488 3.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9342 -82.4528 -100.1657 6.5241 0.0267 1.1808

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