GENERAL INFO

Title: 000035939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24106
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: -634.688206180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3600 2.8438 1.5010 3.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3624 -88.3768 -93.1555 0.3345 1.2842 -0.0109

JOB |

Energies

Energy Value Units
SCF Done: -634.688229841 Eh
Zero-point correction 0.271635 Eh
Thermal correction to Energy 0.285193 Eh
Thermal correction to Enthalpy 0.286138 Eh
Thermal correction to Gibbs Free Energy 0.230340 Eh
Sum of electronic and zero-point Energies -634.416595 Eh
Sum of electronic and thermal Energies -634.403036 Eh
Sum of electronic and thermal Enthalpies -634.402092 Eh
Sum of electronic and thermal Free Energies -634.457890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3644 2.9332 1.3139 3.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9131 -88.1910 -93.4474 0.1298 0.6733 -0.6351

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