GENERAL INFO

Title: 000049622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -675.129145742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5426 1.8828 1.8030 2.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7810 -100.3492 -96.7941 1.9921 1.7270 -1.8105

JOB |

Energies

Energy Value Units
SCF Done: -675.129128227 Eh
Zero-point correction 0.318166 Eh
Thermal correction to Energy 0.335773 Eh
Thermal correction to Enthalpy 0.336717 Eh
Thermal correction to Gibbs Free Energy 0.270120 Eh
Sum of electronic and zero-point Energies -674.810962 Eh
Sum of electronic and thermal Energies -674.793356 Eh
Sum of electronic and thermal Enthalpies -674.792411 Eh
Sum of electronic and thermal Free Energies -674.859008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6669 -1.6883 -1.9485 2.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8232 -100.1116 -97.1446 -0.6622 -1.3577 -2.1472

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