GENERAL INFO

Title: 000040157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -710.811760037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4899 -3.9162 -0.6406 3.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5919 -105.1531 -100.5096 -1.8233 1.1525 0.1468

JOB |

Energies

Energy Value Units
SCF Done: -710.811748098 Eh
Zero-point correction 0.285323 Eh
Thermal correction to Energy 0.298918 Eh
Thermal correction to Enthalpy 0.299863 Eh
Thermal correction to Gibbs Free Energy 0.245471 Eh
Sum of electronic and zero-point Energies -710.526425 Eh
Sum of electronic and thermal Energies -710.512830 Eh
Sum of electronic and thermal Enthalpies -710.511885 Eh
Sum of electronic and thermal Free Energies -710.566277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4538 -3.9384 -0.5189 3.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6907 -105.2680 -100.5101 -2.1743 1.1478 0.3377

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