GENERAL INFO

Title: 000182769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113769
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: -824.281742711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6641 -3.3719 1.4418 4.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2573 -102.1101 -107.8205 5.8795 -3.5654 8.3699

JOB |

Energies

Energy Value Units
SCF Done: -824.281786925 Eh
Zero-point correction 0.305489 Eh
Thermal correction to Energy 0.324519 Eh
Thermal correction to Enthalpy 0.325463 Eh
Thermal correction to Gibbs Free Energy 0.256310 Eh
Sum of electronic and zero-point Energies -823.976298 Eh
Sum of electronic and thermal Energies -823.957268 Eh
Sum of electronic and thermal Enthalpies -823.956324 Eh
Sum of electronic and thermal Free Energies -824.025477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6200 3.2731 1.6967 4.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9389 -101.5732 -108.8894 5.3608 3.3115 -8.2021

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