GENERAL INFO

Title: 000054475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.962231815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4354 3.2157 -0.3660 3.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7459 -101.4000 -104.7777 6.0587 0.3428 2.5446

JOB |

Energies

Energy Value Units
SCF Done: -711.962241272 Eh
Zero-point correction 0.299125 Eh
Thermal correction to Energy 0.317562 Eh
Thermal correction to Enthalpy 0.318506 Eh
Thermal correction to Gibbs Free Energy 0.252218 Eh
Sum of electronic and zero-point Energies -711.663116 Eh
Sum of electronic and thermal Energies -711.644679 Eh
Sum of electronic and thermal Enthalpies -711.643735 Eh
Sum of electronic and thermal Free Energies -711.710024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5511 3.1502 -0.4526 3.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3590 -100.7913 -104.9156 6.6987 0.0438 2.4435

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