GENERAL INFO

Title: 000013750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -898.212290930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5758 2.4440 -2.4276 4.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5857 -108.7508 -114.2456 -1.0851 9.6330 -1.7322

JOB |

Energies

Energy Value Units
SCF Done: -898.212299823 Eh
Zero-point correction 0.286105 Eh
Thermal correction to Energy 0.305978 Eh
Thermal correction to Enthalpy 0.306922 Eh
Thermal correction to Gibbs Free Energy 0.234732 Eh
Sum of electronic and zero-point Energies -897.926195 Eh
Sum of electronic and thermal Energies -897.906322 Eh
Sum of electronic and thermal Enthalpies -897.905378 Eh
Sum of electronic and thermal Free Energies -897.977568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7250 -3.2643 0.3502 4.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5842 -108.8184 -113.5538 7.1812 -6.4756 1.3567

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