GENERAL INFO

Title: 000288762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183912
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: -1013.25595350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5231 -2.7880 -6.8289 7.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0177 -132.5759 -143.1783 2.2914 -16.3550 0.4793

JOB |

Energies

Energy Value Units
SCF Done: -1013.25601584 Eh
Zero-point correction 0.311784 Eh
Thermal correction to Energy 0.331886 Eh
Thermal correction to Enthalpy 0.332831 Eh
Thermal correction to Gibbs Free Energy 0.261910 Eh
Sum of electronic and zero-point Energies -1012.944232 Eh
Sum of electronic and thermal Energies -1012.924129 Eh
Sum of electronic and thermal Enthalpies -1012.923185 Eh
Sum of electronic and thermal Free Energies -1012.994106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2558 6.8299 -2.5415 7.3949

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8764 -134.5586 -136.8256 -12.0881 13.6627 3.1796

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