GENERAL INFO

Title: 000133479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 3
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: -824.210576680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5991 0.2774 -1.7495 1.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5827 -105.6588 -106.9233 2.4060 13.1555 -1.9519

JOB |

Energies

Energy Value Units
SCF Done: -824.210489118 Eh
Zero-point correction 0.306895 Eh
Thermal correction to Energy 0.323364 Eh
Thermal correction to Enthalpy 0.324308 Eh
Thermal correction to Gibbs Free Energy 0.263067 Eh
Sum of electronic and zero-point Energies -823.903594 Eh
Sum of electronic and thermal Energies -823.887125 Eh
Sum of electronic and thermal Enthalpies -823.886181 Eh
Sum of electronic and thermal Free Energies -823.947422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6115 -0.0291 -1.7667 1.8698

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2131 -106.4872 -106.3176 4.4618 12.5298 -2.2435

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