GENERAL INFO

Title: 000253116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158554
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: -1088.48507786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2406 2.5504 0.4302 3.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9534 -113.5147 -141.2535 -4.8707 1.2162 7.2375

JOB |

Energies

Energy Value Units
SCF Done: -1088.48506543 Eh
Zero-point correction 0.317055 Eh
Thermal correction to Energy 0.337701 Eh
Thermal correction to Enthalpy 0.338645 Eh
Thermal correction to Gibbs Free Energy 0.264640 Eh
Sum of electronic and zero-point Energies -1088.168010 Eh
Sum of electronic and thermal Energies -1088.147364 Eh
Sum of electronic and thermal Enthalpies -1088.146420 Eh
Sum of electronic and thermal Free Energies -1088.220426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2038 2.6172 0.0489 3.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9179 -112.1966 -142.5060 -4.2522 2.9704 3.0362

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