GENERAL INFO

Title: 000115210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 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: -1031.78155749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8527 0.0245 1.2980 5.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8955 -112.3135 -140.6926 1.0994 3.4695 0.0347

JOB |

Energies

Energy Value Units
SCF Done: -1031.78158223 Eh
Zero-point correction 0.344366 Eh
Thermal correction to Energy 0.366758 Eh
Thermal correction to Enthalpy 0.367702 Eh
Thermal correction to Gibbs Free Energy 0.291215 Eh
Sum of electronic and zero-point Energies -1031.437216 Eh
Sum of electronic and thermal Energies -1031.414825 Eh
Sum of electronic and thermal Enthalpies -1031.413880 Eh
Sum of electronic and thermal Free Energies -1031.490367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7709 -0.9401 1.2601 5.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1463 -112.7864 -140.7247 0.7710 -3.5669 3.5706

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