GENERAL INFO

Title: 000096437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 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: -634.687957289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2674 -0.4508 -0.1031 3.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5336 -82.8887 -90.7434 2.1125 5.6302 1.4559

JOB |

Energies

Energy Value Units
SCF Done: -634.687959742 Eh
Zero-point correction 0.271286 Eh
Thermal correction to Energy 0.285255 Eh
Thermal correction to Enthalpy 0.286199 Eh
Thermal correction to Gibbs Free Energy 0.227759 Eh
Sum of electronic and zero-point Energies -634.416674 Eh
Sum of electronic and thermal Energies -634.402705 Eh
Sum of electronic and thermal Enthalpies -634.401761 Eh
Sum of electronic and thermal Free Energies -634.460201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2662 0.4511 0.1337 3.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6545 -82.9843 -90.7355 -2.0149 -5.8126 1.6284

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