GENERAL INFO

Title: 000273922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O4
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: -1072.48066072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4562 0.0003 -0.0008 0.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1693 -106.4811 -147.1488 -0.0001 0.0084 -3.6252

JOB |

Energies

Energy Value Units
SCF Done: -1072.48064225 Eh
Zero-point correction 0.329754 Eh
Thermal correction to Energy 0.351589 Eh
Thermal correction to Enthalpy 0.352533 Eh
Thermal correction to Gibbs Free Energy 0.276286 Eh
Sum of electronic and zero-point Energies -1072.150888 Eh
Sum of electronic and thermal Energies -1072.129054 Eh
Sum of electronic and thermal Enthalpies -1072.128109 Eh
Sum of electronic and thermal Free Energies -1072.204356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.4561 -0.0006 0.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2132 -126.8995 -147.4167 -0.0042 -1.4702 0.0003

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