GENERAL INFO

Title: 000230604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO3
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: -1013.34486049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6563 0.9064 0.2098 1.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1840 -114.1259 -137.2584 10.2397 -4.1899 -5.6972

JOB |

Energies

Energy Value Units
SCF Done: -1013.34490544 Eh
Zero-point correction 0.312763 Eh
Thermal correction to Energy 0.333195 Eh
Thermal correction to Enthalpy 0.334139 Eh
Thermal correction to Gibbs Free Energy 0.261344 Eh
Sum of electronic and zero-point Energies -1013.032143 Eh
Sum of electronic and thermal Energies -1013.011711 Eh
Sum of electronic and thermal Enthalpies -1013.010766 Eh
Sum of electronic and thermal Free Energies -1013.083561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6836 -0.8384 0.2707 1.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0746 -112.8313 -138.7681 11.0305 0.7581 1.4164

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