GENERAL INFO

Title: 000278515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO3
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: -788.480438053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7675 -2.5504 3.4240 4.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7266 -109.6424 -110.3840 -4.1634 5.0772 2.6776

JOB |

Energies

Energy Value Units
SCF Done: -788.480400884 Eh
Zero-point correction 0.337893 Eh
Thermal correction to Energy 0.357852 Eh
Thermal correction to Enthalpy 0.358796 Eh
Thermal correction to Gibbs Free Energy 0.288208 Eh
Sum of electronic and zero-point Energies -788.142507 Eh
Sum of electronic and thermal Energies -788.122549 Eh
Sum of electronic and thermal Enthalpies -788.121605 Eh
Sum of electronic and thermal Free Energies -788.192193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4993 -2.8291 3.2502 4.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0832 -110.1960 -110.5488 -2.7661 4.7996 3.1097

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