GENERAL INFO

Title: 000013937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -900.532127141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5098 -0.6741 -1.7067 3.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5302 -114.0956 -113.8486 -3.0624 7.5910 7.5358

JOB |

Energies

Energy Value Units
SCF Done: -900.532089446 Eh
Zero-point correction 0.333164 Eh
Thermal correction to Energy 0.352901 Eh
Thermal correction to Enthalpy 0.353845 Eh
Thermal correction to Gibbs Free Energy 0.281845 Eh
Sum of electronic and zero-point Energies -900.198926 Eh
Sum of electronic and thermal Energies -900.179189 Eh
Sum of electronic and thermal Enthalpies -900.178245 Eh
Sum of electronic and thermal Free Energies -900.250245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4592 -0.5496 -1.8213 3.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2177 -115.0322 -112.4527 -3.7842 7.1033 7.4390

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