GENERAL INFO

Title: 000226946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO
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: -675.167683665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3081 -3.4014 -1.9077 3.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3704 -99.4511 -98.4339 -2.7357 0.1021 -7.6311

JOB |

Energies

Energy Value Units
SCF Done: -675.167629983 Eh
Zero-point correction 0.318754 Eh
Thermal correction to Energy 0.336679 Eh
Thermal correction to Enthalpy 0.337624 Eh
Thermal correction to Gibbs Free Energy 0.271401 Eh
Sum of electronic and zero-point Energies -674.848876 Eh
Sum of electronic and thermal Energies -674.830951 Eh
Sum of electronic and thermal Enthalpies -674.830006 Eh
Sum of electronic and thermal Free Energies -674.896229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5994 3.1740 2.2075 3.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0692 -98.6308 -100.2238 1.3219 -0.8147 -7.8724

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