GENERAL INFO

Title: 000132167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 1 O 5
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: -1238.55562499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4883 -1.2046 -4.9729 5.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3520 -128.9482 -183.8766 4.7200 -3.6761 -0.3941

JOB |

Energies

Energy Value Units
SCF Done: -1238.55563764 Eh
Zero-point correction 0.310553 Eh
Thermal correction to Energy 0.332987 Eh
Thermal correction to Enthalpy 0.333931 Eh
Thermal correction to Gibbs Free Energy 0.257954 Eh
Sum of electronic and zero-point Energies -1238.245084 Eh
Sum of electronic and thermal Energies -1238.222651 Eh
Sum of electronic and thermal Enthalpies -1238.221707 Eh
Sum of electronic and thermal Free Energies -1238.297683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7762 -1.1630 -4.9461 5.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5518 -129.1590 -183.5719 5.0910 -5.7314 -0.1907

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