GENERAL INFO

Title: 000259786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO3
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: -750.484878964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7843 -1.2367 3.6262 3.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9587 -99.0644 -99.3872 3.5667 5.1479 6.2876

JOB |

Energies

Energy Value Units
SCF Done: -750.484771664 Eh
Zero-point correction 0.339079 Eh
Thermal correction to Energy 0.356258 Eh
Thermal correction to Enthalpy 0.357202 Eh
Thermal correction to Gibbs Free Energy 0.294006 Eh
Sum of electronic and zero-point Energies -750.145692 Eh
Sum of electronic and thermal Energies -750.128514 Eh
Sum of electronic and thermal Enthalpies -750.127569 Eh
Sum of electronic and thermal Free Energies -750.190766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0373 -0.6702 -3.7104 3.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5548 -95.7092 -99.9514 -3.4170 2.6692 -7.7531

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