GENERAL INFO

Title: 000182342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -1184.41695700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3197 -4.0038 -1.0292 5.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4155 -149.3427 -150.7291 -0.6926 -1.8265 1.7953

JOB |

Energies

Energy Value Units
SCF Done: -1184.41689386 Eh
Zero-point correction 0.315556 Eh
Thermal correction to Energy 0.335557 Eh
Thermal correction to Enthalpy 0.336502 Eh
Thermal correction to Gibbs Free Energy 0.267166 Eh
Sum of electronic and zero-point Energies -1184.101338 Eh
Sum of electronic and thermal Energies -1184.081336 Eh
Sum of electronic and thermal Enthalpies -1184.080392 Eh
Sum of electronic and thermal Free Energies -1184.149728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2858 -4.1080 -0.6592 5.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8316 -148.3396 -151.8664 1.3679 -1.2301 -0.8363

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