GENERAL INFO

Title: 000145704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108323
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: -634.715537915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7984 -3.2504 2.3064 4.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5686 -97.1158 -85.4220 3.4593 1.7927 3.7328

JOB |

Energies

Energy Value Units
SCF Done: -634.715540785 Eh
Zero-point correction 0.273399 Eh
Thermal correction to Energy 0.286757 Eh
Thermal correction to Enthalpy 0.287701 Eh
Thermal correction to Gibbs Free Energy 0.232982 Eh
Sum of electronic and zero-point Energies -634.442142 Eh
Sum of electronic and thermal Energies -634.428784 Eh
Sum of electronic and thermal Enthalpies -634.427839 Eh
Sum of electronic and thermal Free Energies -634.482558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8311 3.9702 0.2603 4.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5088 -96.3371 -86.7209 -2.1804 -3.2991 -5.2724

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