GENERAL INFO

Title: 000141502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -748.847922382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0079 0.0857 -0.0006 2.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7313 -103.5901 -104.8810 12.3023 0.0136 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -748.847908559 Eh
Zero-point correction 0.285108 Eh
Thermal correction to Energy 0.301474 Eh
Thermal correction to Enthalpy 0.302419 Eh
Thermal correction to Gibbs Free Energy 0.239226 Eh
Sum of electronic and zero-point Energies -748.562801 Eh
Sum of electronic and thermal Energies -748.546434 Eh
Sum of electronic and thermal Enthalpies -748.545490 Eh
Sum of electronic and thermal Free Energies -748.608682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0092 -0.0429 -0.0008 2.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2151 -104.1007 -104.8811 11.8727 -0.0101 0.0086

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