GENERAL INFO

Title: 000225538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO
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: -788.154388257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4289 3.2195 0.2754 4.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3992 -103.5547 -114.0799 -6.9360 3.9202 1.1097

JOB |

Energies

Energy Value Units
SCF Done: -788.154381815 Eh
Zero-point correction 0.315712 Eh
Thermal correction to Energy 0.333515 Eh
Thermal correction to Enthalpy 0.334460 Eh
Thermal correction to Gibbs Free Energy 0.268665 Eh
Sum of electronic and zero-point Energies -787.838670 Eh
Sum of electronic and thermal Energies -787.820866 Eh
Sum of electronic and thermal Enthalpies -787.819922 Eh
Sum of electronic and thermal Free Energies -787.885717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0486 -3.4826 -0.1280 4.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3508 -105.7002 -114.7103 7.3529 -3.3700 2.4534

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