GENERAL INFO

Title: 000134844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 O 3
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: -994.853946559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1342 0.1991 0.4733 4.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0011 -132.6347 -122.4954 -9.0896 -3.2615 6.4077

JOB |

Energies

Energy Value Units
SCF Done: -994.854162481 Eh
Zero-point correction 0.366688 Eh
Thermal correction to Energy 0.385572 Eh
Thermal correction to Enthalpy 0.386517 Eh
Thermal correction to Gibbs Free Energy 0.322754 Eh
Sum of electronic and zero-point Energies -994.487474 Eh
Sum of electronic and thermal Energies -994.468590 Eh
Sum of electronic and thermal Enthalpies -994.467646 Eh
Sum of electronic and thermal Free Energies -994.531409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0394 0.9236 0.4315 4.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3187 -135.7317 -122.5325 -8.6654 -4.2092 5.9090

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