GENERAL INFO

Title: 000019667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -789.660895595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1383 6.3144 -1.1954 8.8871

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5358 -78.9535 -103.5518 3.5051 -3.0445 -5.8284

JOB |

Energies

Energy Value Units
SCF Done: -789.660905047 Eh
Zero-point correction 0.351891 Eh
Thermal correction to Energy 0.370206 Eh
Thermal correction to Enthalpy 0.371151 Eh
Thermal correction to Gibbs Free Energy 0.303250 Eh
Sum of electronic and zero-point Energies -789.309014 Eh
Sum of electronic and thermal Energies -789.290699 Eh
Sum of electronic and thermal Enthalpies -789.289755 Eh
Sum of electronic and thermal Free Energies -789.357655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1060 5.9618 0.1753 8.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6645 -78.9352 -104.7153 -3.1420 -1.9088 2.2283

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