GENERAL INFO

Title: 000030308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -828.771068542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6227 2.7690 2.6781 4.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9661 -117.8899 -119.8416 -11.5072 -13.2747 -1.9203

JOB |

Energies

Energy Value Units
SCF Done: -828.770985742 Eh
Zero-point correction 0.376525 Eh
Thermal correction to Energy 0.398320 Eh
Thermal correction to Enthalpy 0.399264 Eh
Thermal correction to Gibbs Free Energy 0.323827 Eh
Sum of electronic and zero-point Energies -828.394461 Eh
Sum of electronic and thermal Energies -828.372665 Eh
Sum of electronic and thermal Enthalpies -828.371721 Eh
Sum of electronic and thermal Free Energies -828.447158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5557 3.7127 1.1858 4.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3224 -120.0607 -118.0185 -16.6146 -6.7726 -2.1071

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