GENERAL INFO

Title: 000157924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 26 N 2 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: -1491.04882351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3239 6.4239 1.7719 7.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9215 -183.4711 -204.4676 -26.1100 -16.3058 1.0563

JOB |

Energies

Energy Value Units
SCF Done: -1491.04879189 Eh
Zero-point correction 0.478625 Eh
Thermal correction to Energy 0.506447 Eh
Thermal correction to Enthalpy 0.507392 Eh
Thermal correction to Gibbs Free Energy 0.418027 Eh
Sum of electronic and zero-point Energies -1490.570167 Eh
Sum of electronic and thermal Energies -1490.542344 Eh
Sum of electronic and thermal Enthalpies -1490.541400 Eh
Sum of electronic and thermal Free Energies -1490.630765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1309 -6.6847 -2.2595 7.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5646 -200.4910 -202.9987 20.4385 18.6015 -2.3667

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