GENERAL INFO

Title: 000288900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183776
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: -1088.37157995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5464 -1.5521 -3.2972 9.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5318 -137.1191 -140.8002 14.4932 -7.7667 9.3771

JOB |

Energies

Energy Value Units
SCF Done: -1088.37159193 Eh
Zero-point correction 0.315561 Eh
Thermal correction to Energy 0.336174 Eh
Thermal correction to Enthalpy 0.337118 Eh
Thermal correction to Gibbs Free Energy 0.265422 Eh
Sum of electronic and zero-point Energies -1088.056031 Eh
Sum of electronic and thermal Energies -1088.035418 Eh
Sum of electronic and thermal Enthalpies -1088.034474 Eh
Sum of electronic and thermal Free Energies -1088.106170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4536 -2.2666 3.1165 9.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5971 -131.7410 -144.7564 -11.6337 -11.0409 -5.4193

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