GENERAL INFO

Title: 000286867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO4
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: -1088.46772937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3222 -4.5179 -1.5177 6.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2793 -124.8760 -136.7885 17.3673 -9.0479 0.5893

JOB |

Energies

Energy Value Units
SCF Done: -1088.46771988 Eh
Zero-point correction 0.318109 Eh
Thermal correction to Energy 0.339089 Eh
Thermal correction to Enthalpy 0.340034 Eh
Thermal correction to Gibbs Free Energy 0.267343 Eh
Sum of electronic and zero-point Energies -1088.149611 Eh
Sum of electronic and thermal Energies -1088.128630 Eh
Sum of electronic and thermal Enthalpies -1088.127686 Eh
Sum of electronic and thermal Free Energies -1088.200376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2855 -4.7043 0.9480 6.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0428 -125.5106 -138.3278 -18.2513 -11.3824 -2.2123

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