GENERAL INFO

Title: 000057937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 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: -692.379260731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6588 -0.1094 0.9223 1.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5866 -97.7375 -100.7176 2.2610 -4.0432 0.8689

JOB |

Energies

Energy Value Units
SCF Done: -692.379199493 Eh
Zero-point correction 0.335615 Eh
Thermal correction to Energy 0.350753 Eh
Thermal correction to Enthalpy 0.351697 Eh
Thermal correction to Gibbs Free Energy 0.292325 Eh
Sum of electronic and zero-point Energies -692.043584 Eh
Sum of electronic and thermal Energies -692.028446 Eh
Sum of electronic and thermal Enthalpies -692.027502 Eh
Sum of electronic and thermal Free Energies -692.086874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6532 -0.1537 -0.9198 1.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6108 -97.7929 -100.7075 -2.5710 -3.8596 -1.0082

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