GENERAL INFO

Title: 000284223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO
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: -597.825230197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3517 1.2266 0.0165 1.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9515 -87.8280 -87.6817 4.8098 0.1180 0.0403

JOB |

Energies

Energy Value Units
SCF Done: -597.825218941 Eh
Zero-point correction 0.282123 Eh
Thermal correction to Energy 0.298733 Eh
Thermal correction to Enthalpy 0.299677 Eh
Thermal correction to Gibbs Free Energy 0.238206 Eh
Sum of electronic and zero-point Energies -597.543096 Eh
Sum of electronic and thermal Energies -597.526486 Eh
Sum of electronic and thermal Enthalpies -597.525542 Eh
Sum of electronic and thermal Free Energies -597.587013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3780 -1.2188 0.0050 1.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7113 -88.0846 -87.6828 4.5457 -0.0009 -0.0139

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