GENERAL INFO

Title: 000169486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1068.63842986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3186 1.3664 0.2265 1.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3365 -142.3252 -144.9664 0.6407 5.5150 -8.8264

JOB |

Energies

Energy Value Units
SCF Done: -1068.63839543 Eh
Zero-point correction 0.328698 Eh
Thermal correction to Energy 0.349648 Eh
Thermal correction to Enthalpy 0.350592 Eh
Thermal correction to Gibbs Free Energy 0.276339 Eh
Sum of electronic and zero-point Energies -1068.309698 Eh
Sum of electronic and thermal Energies -1068.288747 Eh
Sum of electronic and thermal Enthalpies -1068.287803 Eh
Sum of electronic and thermal Free Energies -1068.362057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3781 1.2935 -0.2911 1.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7125 -141.9908 -145.0086 1.4419 6.3201 9.1377

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