GENERAL INFO

Title: 000052156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34102
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: -634.694093051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6835 -2.4821 2.7826 3.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7115 -97.7398 -87.5812 -2.2444 6.3696 5.3661

JOB |

Energies

Energy Value Units
SCF Done: -634.694061492 Eh
Zero-point correction 0.269655 Eh
Thermal correction to Energy 0.284308 Eh
Thermal correction to Enthalpy 0.285252 Eh
Thermal correction to Gibbs Free Energy 0.228405 Eh
Sum of electronic and zero-point Energies -634.424406 Eh
Sum of electronic and thermal Energies -634.409754 Eh
Sum of electronic and thermal Enthalpies -634.408810 Eh
Sum of electronic and thermal Free Energies -634.465656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7650 2.3359 2.8861 3.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1417 -98.0403 -87.3547 -0.6038 -6.0060 -6.3882

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