GENERAL INFO

Title: 000002702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 1 O 4
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: -1164.56924121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5971 -0.4132 -0.8874 1.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2631 -132.2005 -153.1011 -13.1274 -5.0351 1.0878

JOB |

Energies

Energy Value Units
SCF Done: -1164.56921681 Eh
Zero-point correction 0.330263 Eh
Thermal correction to Energy 0.352331 Eh
Thermal correction to Enthalpy 0.353275 Eh
Thermal correction to Gibbs Free Energy 0.279474 Eh
Sum of electronic and zero-point Energies -1164.238954 Eh
Sum of electronic and thermal Energies -1164.216886 Eh
Sum of electronic and thermal Enthalpies -1164.215941 Eh
Sum of electronic and thermal Free Energies -1164.289743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6060 -0.3773 0.8972 1.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1089 -132.4498 -153.0794 12.8274 -5.1697 -1.7443

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