GENERAL INFO

Title: 000278952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO
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: -637.071269897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1524 -3.3177 -3.5107 6.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4899 -98.6051 -93.6019 14.7014 7.2861 -3.5336

JOB |

Energies

Energy Value Units
SCF Done: -637.071236203 Eh
Zero-point correction 0.312708 Eh
Thermal correction to Energy 0.329562 Eh
Thermal correction to Enthalpy 0.330506 Eh
Thermal correction to Gibbs Free Energy 0.266031 Eh
Sum of electronic and zero-point Energies -636.758528 Eh
Sum of electronic and thermal Energies -636.741674 Eh
Sum of electronic and thermal Enthalpies -636.740730 Eh
Sum of electronic and thermal Free Energies -636.805206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6033 3.8452 -3.5784 6.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5037 -103.7718 -93.9066 15.9262 -7.2357 5.2228

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