GENERAL INFO

Title: 000110771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -767.301322704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8457 2.9227 -1.4214 3.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6492 -103.3387 -111.0000 -3.4470 -2.0170 1.1928

JOB |

Energies

Energy Value Units
SCF Done: -767.301328398 Eh
Zero-point correction 0.322283 Eh
Thermal correction to Energy 0.338375 Eh
Thermal correction to Enthalpy 0.339319 Eh
Thermal correction to Gibbs Free Energy 0.276596 Eh
Sum of electronic and zero-point Energies -766.979045 Eh
Sum of electronic and thermal Energies -766.962954 Eh
Sum of electronic and thermal Enthalpies -766.962010 Eh
Sum of electronic and thermal Free Energies -767.024732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8930 2.9339 -1.3686 3.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7360 -103.4422 -110.9427 -2.9623 -2.2886 1.2942

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