GENERAL INFO

Title: 000249252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153475
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: -976.473216944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9249 2.3916 -1.7805 3.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2247 -132.9072 -125.5723 0.8859 6.6123 5.3094

JOB |

Energies

Energy Value Units
SCF Done: -976.473244046 Eh
Zero-point correction 0.329345 Eh
Thermal correction to Energy 0.349887 Eh
Thermal correction to Enthalpy 0.350831 Eh
Thermal correction to Gibbs Free Energy 0.277653 Eh
Sum of electronic and zero-point Energies -976.143899 Eh
Sum of electronic and thermal Energies -976.123357 Eh
Sum of electronic and thermal Enthalpies -976.122413 Eh
Sum of electronic and thermal Free Energies -976.195591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1955 2.3464 1.6766 3.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9972 -132.9980 -125.1949 1.8946 6.9137 -4.2330

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