GENERAL INFO

Title: 000054092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -826.161724060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -0.0614 -1.5495 1.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2615 -120.1503 -108.6362 -5.2953 2.6772 3.5850

JOB |

Energies

Energy Value Units
SCF Done: -826.161712169 Eh
Zero-point correction 0.321982 Eh
Thermal correction to Energy 0.339766 Eh
Thermal correction to Enthalpy 0.340710 Eh
Thermal correction to Gibbs Free Energy 0.277665 Eh
Sum of electronic and zero-point Energies -825.839730 Eh
Sum of electronic and thermal Energies -825.821946 Eh
Sum of electronic and thermal Enthalpies -825.821002 Eh
Sum of electronic and thermal Free Energies -825.884048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0484 0.0394 -1.5494 1.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7042 -120.2869 -108.0232 -5.7343 2.2636 2.7844

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