GENERAL INFO

Title: 000150454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1013.55890564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2835 -1.4601 0.3070 7.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2226 -121.3085 -126.0072 12.3680 13.6070 1.6985

JOB |

Energies

Energy Value Units
SCF Done: -1013.55892986 Eh
Zero-point correction 0.325773 Eh
Thermal correction to Energy 0.347835 Eh
Thermal correction to Enthalpy 0.348779 Eh
Thermal correction to Gibbs Free Energy 0.273884 Eh
Sum of electronic and zero-point Energies -1013.233157 Eh
Sum of electronic and thermal Energies -1013.211095 Eh
Sum of electronic and thermal Enthalpies -1013.210151 Eh
Sum of electronic and thermal Free Energies -1013.285046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3018 -1.3806 -0.2176 7.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3248 -120.9330 -127.4095 -14.6200 12.7634 -0.3730

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