GENERAL INFO

Title: 000056480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2
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: -789.545193623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0990 2.3319 1.4426 2.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8409 -108.6114 -111.2638 -1.8441 -1.1577 -0.5023

JOB |

Energies

Energy Value Units
SCF Done: -789.545235270 Eh
Zero-point correction 0.349351 Eh
Thermal correction to Energy 0.370070 Eh
Thermal correction to Enthalpy 0.371014 Eh
Thermal correction to Gibbs Free Energy 0.296742 Eh
Sum of electronic and zero-point Energies -789.195884 Eh
Sum of electronic and thermal Energies -789.175166 Eh
Sum of electronic and thermal Enthalpies -789.174221 Eh
Sum of electronic and thermal Free Energies -789.248494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0778 2.5353 -1.0458 2.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7717 -108.7862 -111.1731 -0.1075 -1.4668 1.2105

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