GENERAL INFO

Title: 000232389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO3
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: -976.493804992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6525 -0.9780 4.5131 4.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6638 -123.6601 -125.0321 6.2830 -15.3559 1.1158

JOB |

Energies

Energy Value Units
SCF Done: -976.493847011 Eh
Zero-point correction 0.329293 Eh
Thermal correction to Energy 0.350288 Eh
Thermal correction to Enthalpy 0.351232 Eh
Thermal correction to Gibbs Free Energy 0.274410 Eh
Sum of electronic and zero-point Energies -976.164554 Eh
Sum of electronic and thermal Energies -976.143559 Eh
Sum of electronic and thermal Enthalpies -976.142615 Eh
Sum of electronic and thermal Free Energies -976.219437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7900 0.3067 4.5560 4.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4034 -122.7765 -126.4517 3.4313 15.7608 0.1964

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