GENERAL INFO

Title: 000015795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 2
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: -864.400940116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7598 0.3416 -1.5950 1.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5392 -110.1412 -119.3517 8.4009 6.9685 -2.7627

JOB |

Energies

Energy Value Units
SCF Done: -864.400983400 Eh
Zero-point correction 0.339108 Eh
Thermal correction to Energy 0.359564 Eh
Thermal correction to Enthalpy 0.360508 Eh
Thermal correction to Gibbs Free Energy 0.288821 Eh
Sum of electronic and zero-point Energies -864.061875 Eh
Sum of electronic and thermal Energies -864.041419 Eh
Sum of electronic and thermal Enthalpies -864.040475 Eh
Sum of electronic and thermal Free Energies -864.112162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6027 -0.5259 -1.6108 1.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4402 -115.7574 -119.0084 2.6060 -4.3675 5.4646

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