GENERAL INFO

Title: 000060504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -791.685773906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9107 3.6544 0.2006 3.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6144 -118.5392 -117.3318 7.0809 0.5046 -0.9978

JOB |

Energies

Energy Value Units
SCF Done: -791.685538387 Eh
Zero-point correction 0.383038 Eh
Thermal correction to Energy 0.401419 Eh
Thermal correction to Enthalpy 0.402363 Eh
Thermal correction to Gibbs Free Energy 0.334349 Eh
Sum of electronic and zero-point Energies -791.302501 Eh
Sum of electronic and thermal Energies -791.284120 Eh
Sum of electronic and thermal Enthalpies -791.283175 Eh
Sum of electronic and thermal Free Energies -791.351189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8939 -3.6203 0.5610 3.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8365 -118.8645 -116.9672 -7.4209 1.5036 -0.6402

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