GENERAL INFO

Title: 000131199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1072.45679324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2837 1.6850 -3.9652 4.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7619 -135.2406 -144.6126 -15.4776 -1.4217 -0.7396

JOB |

Energies

Energy Value Units
SCF Done: -1072.45676708 Eh
Zero-point correction 0.330288 Eh
Thermal correction to Energy 0.350586 Eh
Thermal correction to Enthalpy 0.351531 Eh
Thermal correction to Gibbs Free Energy 0.281870 Eh
Sum of electronic and zero-point Energies -1072.126479 Eh
Sum of electronic and thermal Energies -1072.106181 Eh
Sum of electronic and thermal Enthalpies -1072.105236 Eh
Sum of electronic and thermal Free Energies -1072.174897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 -1.9671 3.8291 4.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9831 -134.6090 -143.9606 15.2476 2.7159 -0.5978

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