GENERAL INFO

Title: 000001671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -790.507149224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3913 1.2126 1.1475 2.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9796 -110.8266 -113.7798 2.6604 1.2837 2.8041

JOB |

Energies

Energy Value Units
SCF Done: -790.507161283 Eh
Zero-point correction 0.365730 Eh
Thermal correction to Energy 0.381812 Eh
Thermal correction to Enthalpy 0.382757 Eh
Thermal correction to Gibbs Free Energy 0.323970 Eh
Sum of electronic and zero-point Energies -790.141431 Eh
Sum of electronic and thermal Energies -790.125349 Eh
Sum of electronic and thermal Enthalpies -790.124405 Eh
Sum of electronic and thermal Free Energies -790.183191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3556 -1.2528 -1.1472 2.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0985 -110.6142 -113.8128 -2.8171 -1.2932 2.8435

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