GENERAL INFO

Title: 000267940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.939081083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7761 -0.8887 3.0701 4.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2196 -87.7595 -89.4313 -2.5926 3.4476 11.9765

JOB |

Energies

Energy Value Units
SCF Done: -635.939128386 Eh
Zero-point correction 0.290683 Eh
Thermal correction to Energy 0.307244 Eh
Thermal correction to Enthalpy 0.308188 Eh
Thermal correction to Gibbs Free Energy 0.247135 Eh
Sum of electronic and zero-point Energies -635.648446 Eh
Sum of electronic and thermal Energies -635.631884 Eh
Sum of electronic and thermal Enthalpies -635.630940 Eh
Sum of electronic and thermal Free Energies -635.691994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7402 -0.2772 3.2143 4.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6636 -83.2557 -94.7500 -2.0560 3.7873 11.1432

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