GENERAL INFO

Title: 000189688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 3
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: -1014.54640984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4101 -4.7897 -0.1669 6.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3739 -115.6211 -138.2383 -2.4813 -0.9795 -1.9115

JOB |

Energies

Energy Value Units
SCF Done: -1014.54643740 Eh
Zero-point correction 0.333456 Eh
Thermal correction to Energy 0.354798 Eh
Thermal correction to Enthalpy 0.355742 Eh
Thermal correction to Gibbs Free Energy 0.282971 Eh
Sum of electronic and zero-point Energies -1014.212982 Eh
Sum of electronic and thermal Energies -1014.191639 Eh
Sum of electronic and thermal Enthalpies -1014.190695 Eh
Sum of electronic and thermal Free Energies -1014.263466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2821 3.8042 -0.2122 6.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6914 -116.8570 -138.1226 -4.6374 0.3239 -2.0345

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