GENERAL INFO

Title: 000262134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO
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: -790.488633665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8164 -2.5673 -1.0147 2.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8313 -121.2524 -109.9531 6.9123 -4.4353 -5.3529

JOB |

Energies

Energy Value Units
SCF Done: -790.488676276 Eh
Zero-point correction 0.363790 Eh
Thermal correction to Energy 0.380862 Eh
Thermal correction to Enthalpy 0.381807 Eh
Thermal correction to Gibbs Free Energy 0.316937 Eh
Sum of electronic and zero-point Energies -790.124886 Eh
Sum of electronic and thermal Energies -790.107814 Eh
Sum of electronic and thermal Enthalpies -790.106870 Eh
Sum of electronic and thermal Free Energies -790.171739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6126 -1.9718 -1.3414 2.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3400 -113.8645 -114.5086 10.7852 0.3441 -4.4481

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