GENERAL INFO

Title: 000050645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32766
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: -824.196816570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4103 1.2694 -0.3680 1.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2394 -106.5177 -105.6550 -5.1480 6.0091 -1.3160

JOB |

Energies

Energy Value Units
SCF Done: -824.196802782 Eh
Zero-point correction 0.309507 Eh
Thermal correction to Energy 0.325470 Eh
Thermal correction to Enthalpy 0.326414 Eh
Thermal correction to Gibbs Free Energy 0.265559 Eh
Sum of electronic and zero-point Energies -823.887296 Eh
Sum of electronic and thermal Energies -823.871333 Eh
Sum of electronic and thermal Enthalpies -823.870389 Eh
Sum of electronic and thermal Free Energies -823.931244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4056 1.2611 0.3999 1.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5093 -106.5903 -105.4903 4.7915 5.9295 1.3067

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