GENERAL INFO

Title: 000148459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 4
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: -823.174770181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7112 -1.7598 -0.4203 2.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3377 -93.0207 -101.8175 3.9622 1.6924 0.2113

JOB |

Energies

Energy Value Units
SCF Done: -823.174756713 Eh
Zero-point correction 0.295174 Eh
Thermal correction to Energy 0.314818 Eh
Thermal correction to Enthalpy 0.315762 Eh
Thermal correction to Gibbs Free Energy 0.246409 Eh
Sum of electronic and zero-point Energies -822.879583 Eh
Sum of electronic and thermal Energies -822.859939 Eh
Sum of electronic and thermal Enthalpies -822.858995 Eh
Sum of electronic and thermal Free Energies -822.928348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6749 1.8091 0.3527 2.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7709 -93.0102 -101.8004 -3.8224 -1.1743 -0.1934

Report data Creative Commons License
This HTML file Creative Commons License