GENERAL INFO

Title: 000058556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35290
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: -864.446926518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3641 -2.3770 -1.5976 3.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7787 -115.4884 -122.2088 -3.4282 -2.7206 7.7561

JOB |

Energies

Energy Value Units
SCF Done: -864.446977202 Eh
Zero-point correction 0.341893 Eh
Thermal correction to Energy 0.361860 Eh
Thermal correction to Enthalpy 0.362805 Eh
Thermal correction to Gibbs Free Energy 0.290253 Eh
Sum of electronic and zero-point Energies -864.105084 Eh
Sum of electronic and thermal Energies -864.085117 Eh
Sum of electronic and thermal Enthalpies -864.084173 Eh
Sum of electronic and thermal Free Energies -864.156724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3759 2.8542 0.0204 3.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9690 -110.4631 -127.2860 -4.1448 0.4851 0.4271

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