GENERAL INFO

Title: 000125151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76939
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: -900.531684774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6909 0.4638 -1.0628 1.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6717 -99.7391 -111.7282 -0.0155 3.1885 -11.2354

JOB |

Energies

Energy Value Units
SCF Done: -900.531612830 Eh
Zero-point correction 0.331403 Eh
Thermal correction to Energy 0.352013 Eh
Thermal correction to Enthalpy 0.352958 Eh
Thermal correction to Gibbs Free Energy 0.280685 Eh
Sum of electronic and zero-point Energies -900.200210 Eh
Sum of electronic and thermal Energies -900.179600 Eh
Sum of electronic and thermal Enthalpies -900.178655 Eh
Sum of electronic and thermal Free Energies -900.250928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7825 -0.2961 -1.0595 1.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0667 -100.4434 -111.3582 1.5646 -0.6743 11.8138

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