GENERAL INFO

Title: 000001220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -753.641593636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1219 -0.3004 0.6937 1.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6699 -111.4416 -105.5479 -1.5407 3.6383 -3.7781

JOB |

Energies

Energy Value Units
SCF Done: -753.641609438 Eh
Zero-point correction 0.376164 Eh
Thermal correction to Energy 0.395438 Eh
Thermal correction to Enthalpy 0.396382 Eh
Thermal correction to Gibbs Free Energy 0.327747 Eh
Sum of electronic and zero-point Energies -753.265446 Eh
Sum of electronic and thermal Energies -753.246172 Eh
Sum of electronic and thermal Enthalpies -753.245228 Eh
Sum of electronic and thermal Free Energies -753.313862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1240 0.1330 0.7420 1.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3805 -113.0026 -104.0803 -0.9865 -3.8618 1.6090

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