GENERAL INFO

Title: 000187755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1052.68013122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0855 1.4373 0.4489 3.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7700 -137.2249 -136.1291 2.6736 -2.7376 -0.3566

JOB |

Energies

Energy Value Units
SCF Done: -1052.68010974 Eh
Zero-point correction 0.358998 Eh
Thermal correction to Energy 0.378429 Eh
Thermal correction to Enthalpy 0.379373 Eh
Thermal correction to Gibbs Free Energy 0.313089 Eh
Sum of electronic and zero-point Energies -1052.321112 Eh
Sum of electronic and thermal Energies -1052.301681 Eh
Sum of electronic and thermal Enthalpies -1052.300737 Eh
Sum of electronic and thermal Free Energies -1052.367021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2115 -0.9704 0.7275 3.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9347 -137.9122 -136.5621 1.3133 2.2757 0.0257

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