GENERAL INFO

Title: 000022405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -939.905212734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7917 9.2682 4.5320 10.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6228 -89.6203 -102.9488 10.4276 10.0427 -8.8730

JOB |

Energies

Energy Value Units
SCF Done: -939.905293739 Eh
Zero-point correction 0.360714 Eh
Thermal correction to Energy 0.379666 Eh
Thermal correction to Enthalpy 0.380610 Eh
Thermal correction to Gibbs Free Energy 0.314768 Eh
Sum of electronic and zero-point Energies -939.544580 Eh
Sum of electronic and thermal Energies -939.525628 Eh
Sum of electronic and thermal Enthalpies -939.524684 Eh
Sum of electronic and thermal Free Energies -939.590526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7282 9.4897 -4.1011 10.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5145 -98.5295 -101.4252 -18.8340 5.9014 9.5131

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