GENERAL INFO

Title: 000232664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO2
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: -675.405429083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1595 1.9307 -1.2131 2.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3958 -96.1997 -93.3618 -3.3163 -1.1866 2.2007

JOB |

Energies

Energy Value Units
SCF Done: -675.405402310 Eh
Zero-point correction 0.336897 Eh
Thermal correction to Energy 0.354125 Eh
Thermal correction to Enthalpy 0.355069 Eh
Thermal correction to Gibbs Free Energy 0.287674 Eh
Sum of electronic and zero-point Energies -675.068505 Eh
Sum of electronic and thermal Energies -675.051277 Eh
Sum of electronic and thermal Enthalpies -675.050333 Eh
Sum of electronic and thermal Free Energies -675.117728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2797 1.0879 -1.9295 2.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9388 -93.8259 -96.0963 -3.2478 -0.1576 2.6487

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