GENERAL INFO

Title: 000259057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160534
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: -675.400076903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4063 2.0140 -1.6999 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5136 -91.7637 -93.8102 -6.3658 1.8175 7.5145

JOB |

Energies

Energy Value Units
SCF Done: -675.400016887 Eh
Zero-point correction 0.336026 Eh
Thermal correction to Energy 0.353548 Eh
Thermal correction to Enthalpy 0.354492 Eh
Thermal correction to Gibbs Free Energy 0.288580 Eh
Sum of electronic and zero-point Energies -675.063991 Eh
Sum of electronic and thermal Energies -675.046469 Eh
Sum of electronic and thermal Enthalpies -675.045525 Eh
Sum of electronic and thermal Free Energies -675.111437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7221 -1.7913 -1.8386 2.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6322 -88.5595 -94.9048 -5.3265 -3.6283 -6.8157

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