GENERAL INFO

Title: 000183899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1089.63752823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2263 -0.1050 -0.8998 3.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0911 -121.9043 -144.7446 14.1297 -3.9547 6.0298

JOB |

Energies

Energy Value Units
SCF Done: -1089.63758776 Eh
Zero-point correction 0.341682 Eh
Thermal correction to Energy 0.362041 Eh
Thermal correction to Enthalpy 0.362985 Eh
Thermal correction to Gibbs Free Energy 0.293501 Eh
Sum of electronic and zero-point Energies -1089.295906 Eh
Sum of electronic and thermal Energies -1089.275547 Eh
Sum of electronic and thermal Enthalpies -1089.274603 Eh
Sum of electronic and thermal Free Energies -1089.344087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1888 0.3289 -0.9791 3.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8088 -126.0332 -144.1421 14.8003 -1.7939 7.5414

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