GENERAL INFO

Title: 000224409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131060
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: -675.395468468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7496 -0.4272 1.1998 2.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8660 -90.0736 -93.9640 -1.5380 -7.7798 5.2388

JOB |

Energies

Energy Value Units
SCF Done: -675.395467167 Eh
Zero-point correction 0.336352 Eh
Thermal correction to Energy 0.353438 Eh
Thermal correction to Enthalpy 0.354382 Eh
Thermal correction to Gibbs Free Energy 0.289702 Eh
Sum of electronic and zero-point Energies -675.059115 Eh
Sum of electronic and thermal Energies -675.042030 Eh
Sum of electronic and thermal Enthalpies -675.041085 Eh
Sum of electronic and thermal Free Energies -675.105766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7479 -0.4309 1.2010 2.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9680 -90.1444 -93.9405 -1.5020 -7.8734 5.2544

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