GENERAL INFO

Title: 000075882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1088.50496477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4216 -5.0255 -0.5101 6.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4740 -130.6598 -146.8094 -10.0997 0.7517 1.0350

JOB |

Energies

Energy Value Units
SCF Done: -1088.50496969 Eh
Zero-point correction 0.317789 Eh
Thermal correction to Energy 0.338717 Eh
Thermal correction to Enthalpy 0.339661 Eh
Thermal correction to Gibbs Free Energy 0.266857 Eh
Sum of electronic and zero-point Energies -1088.187181 Eh
Sum of electronic and thermal Energies -1088.166252 Eh
Sum of electronic and thermal Enthalpies -1088.165308 Eh
Sum of electronic and thermal Free Energies -1088.238112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5051 4.9935 0.0142 6.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3300 -130.0718 -146.9336 10.7166 0.0005 -0.1203

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