GENERAL INFO

Title: 000256601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO2
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: -674.229380180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9323 -0.0256 0.8831 1.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0571 -109.8108 -89.5870 -0.2746 5.8335 -0.3300

JOB |

Energies

Energy Value Units
SCF Done: -674.229382658 Eh
Zero-point correction 0.312700 Eh
Thermal correction to Energy 0.330044 Eh
Thermal correction to Enthalpy 0.330988 Eh
Thermal correction to Gibbs Free Energy 0.264172 Eh
Sum of electronic and zero-point Energies -673.916683 Eh
Sum of electronic and thermal Energies -673.899339 Eh
Sum of electronic and thermal Enthalpies -673.898395 Eh
Sum of electronic and thermal Free Energies -673.965211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9304 -0.0141 0.8854 1.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7294 -109.8161 -89.5655 -0.1955 6.0261 -0.0703

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