GENERAL INFO

Title: 000155890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1090.65622172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5808 1.4754 -0.8296 2.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9709 -137.4154 -137.9422 -0.3793 8.5772 3.8654

JOB |

Energies

Energy Value Units
SCF Done: -1090.65622913 Eh
Zero-point correction 0.347501 Eh
Thermal correction to Energy 0.369377 Eh
Thermal correction to Enthalpy 0.370321 Eh
Thermal correction to Gibbs Free Energy 0.293856 Eh
Sum of electronic and zero-point Energies -1090.308728 Eh
Sum of electronic and thermal Energies -1090.286852 Eh
Sum of electronic and thermal Enthalpies -1090.285908 Eh
Sum of electronic and thermal Free Energies -1090.362373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5944 1.5304 0.6913 2.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5618 -137.5574 -138.1018 0.8669 8.2266 -3.8151

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