GENERAL INFO

Title: 000231612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO6
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: -1015.21205925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1039 0.0482 -3.7696 3.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9677 -106.6105 -124.0022 -2.5591 -2.6882 2.7408

JOB |

Energies

Energy Value Units
SCF Done: -1015.21210559 Eh
Zero-point correction 0.376306 Eh
Thermal correction to Energy 0.401471 Eh
Thermal correction to Enthalpy 0.402415 Eh
Thermal correction to Gibbs Free Energy 0.318323 Eh
Sum of electronic and zero-point Energies -1014.835800 Eh
Sum of electronic and thermal Energies -1014.810634 Eh
Sum of electronic and thermal Enthalpies -1014.809690 Eh
Sum of electronic and thermal Free Energies -1014.893782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0777 0.3486 -3.7540 3.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1857 -105.9218 -123.0730 0.8274 0.4316 4.7156

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