GENERAL INFO

Title: 000288899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183770
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: -1088.36995524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1332 -5.8066 -2.1564 6.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4629 -143.3888 -148.1807 11.8862 -8.0490 4.1542

JOB |

Energies

Energy Value Units
SCF Done: -1088.36995785 Eh
Zero-point correction 0.315403 Eh
Thermal correction to Energy 0.336064 Eh
Thermal correction to Enthalpy 0.337008 Eh
Thermal correction to Gibbs Free Energy 0.265268 Eh
Sum of electronic and zero-point Energies -1088.054555 Eh
Sum of electronic and thermal Energies -1088.033894 Eh
Sum of electronic and thermal Enthalpies -1088.032950 Eh
Sum of electronic and thermal Free Energies -1088.104690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0817 5.7297 -2.3558 6.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3500 -143.2135 -148.0493 13.2812 7.7297 -3.8220

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