GENERAL INFO

Title: 000237257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O3
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: -991.323918747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5771 4.7545 -1.2856 5.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6473 -120.5356 -128.0354 -2.9490 -4.2963 7.0673

JOB |

Energies

Energy Value Units
SCF Done: -991.323951241 Eh
Zero-point correction 0.294875 Eh
Thermal correction to Energy 0.315417 Eh
Thermal correction to Enthalpy 0.316361 Eh
Thermal correction to Gibbs Free Energy 0.243332 Eh
Sum of electronic and zero-point Energies -991.029076 Eh
Sum of electronic and thermal Energies -991.008534 Eh
Sum of electronic and thermal Enthalpies -991.007590 Eh
Sum of electronic and thermal Free Energies -991.080619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7910 -3.6530 3.1241 5.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8562 -116.0109 -132.0305 1.2141 2.3364 1.3933

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