GENERAL INFO

Title: 000249977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO
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: -789.292322245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0500 -2.0576 0.2401 2.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1201 -117.2448 -105.8024 -2.8666 3.1255 -2.3153

JOB |

Energies

Energy Value Units
SCF Done: -789.292313377 Eh
Zero-point correction 0.335805 Eh
Thermal correction to Energy 0.354808 Eh
Thermal correction to Enthalpy 0.355752 Eh
Thermal correction to Gibbs Free Energy 0.287225 Eh
Sum of electronic and zero-point Energies -788.956508 Eh
Sum of electronic and thermal Energies -788.937505 Eh
Sum of electronic and thermal Enthalpies -788.936561 Eh
Sum of electronic and thermal Free Energies -789.005088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1517 -2.0660 -0.0108 2.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2316 -116.9200 -106.9703 3.0183 2.1807 2.8700

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