GENERAL INFO

Title: 000260069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159815
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: -1088.39273871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5267 0.7262 0.2095 8.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9224 -132.0793 -140.3108 -0.8467 5.3001 3.6643

JOB |

Energies

Energy Value Units
SCF Done: -1088.39277583 Eh
Zero-point correction 0.312327 Eh
Thermal correction to Energy 0.336058 Eh
Thermal correction to Enthalpy 0.337003 Eh
Thermal correction to Gibbs Free Energy 0.256091 Eh
Sum of electronic and zero-point Energies -1088.080449 Eh
Sum of electronic and thermal Energies -1088.056717 Eh
Sum of electronic and thermal Enthalpies -1088.055773 Eh
Sum of electronic and thermal Free Energies -1088.136685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4909 -1.0854 -0.0213 8.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7678 -131.2781 -141.2932 -1.3553 -5.5055 -2.6851

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