GENERAL INFO

Title: 000039615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 O 6
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: -1276.82057003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7106 1.1956 0.7832 3.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8304 -151.6800 -161.1621 -4.8063 5.5438 0.8024

JOB |

Energies

Energy Value Units
SCF Done: -1276.82055266 Eh
Zero-point correction 0.329618 Eh
Thermal correction to Energy 0.354078 Eh
Thermal correction to Enthalpy 0.355022 Eh
Thermal correction to Gibbs Free Energy 0.272149 Eh
Sum of electronic and zero-point Energies -1276.490935 Eh
Sum of electronic and thermal Energies -1276.466475 Eh
Sum of electronic and thermal Enthalpies -1276.465530 Eh
Sum of electronic and thermal Free Energies -1276.548404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6783 1.2205 0.8523 3.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8245 -151.5358 -161.2448 -5.6203 4.6867 1.0490

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