GENERAL INFO

Title: 000146909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 6
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: -1011.61546553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 2.2228 2.5222 3.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5522 -120.4773 -102.3145 10.3974 -11.4982 1.2483

JOB |

Energies

Energy Value Units
SCF Done: -1011.61540128 Eh
Zero-point correction 0.310769 Eh
Thermal correction to Energy 0.331847 Eh
Thermal correction to Enthalpy 0.332791 Eh
Thermal correction to Gibbs Free Energy 0.261581 Eh
Sum of electronic and zero-point Energies -1011.304632 Eh
Sum of electronic and thermal Energies -1011.283554 Eh
Sum of electronic and thermal Enthalpies -1011.282610 Eh
Sum of electronic and thermal Free Energies -1011.353820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4419 1.9232 2.7223 3.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2937 -120.5496 -106.6739 11.7638 -14.8071 1.1853

Report data Creative Commons License
This HTML file Creative Commons License