GENERAL INFO

Title: 000182493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1149.93873585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3542 1.3159 4.0891 4.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3315 -165.8034 -145.0411 -19.4536 24.1127 6.1584

JOB |

Energies

Energy Value Units
SCF Done: -1149.93867124 Eh
Zero-point correction 0.380956 Eh
Thermal correction to Energy 0.402124 Eh
Thermal correction to Enthalpy 0.403068 Eh
Thermal correction to Gibbs Free Energy 0.331139 Eh
Sum of electronic and zero-point Energies -1149.557715 Eh
Sum of electronic and thermal Energies -1149.536547 Eh
Sum of electronic and thermal Enthalpies -1149.535603 Eh
Sum of electronic and thermal Free Energies -1149.607532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3653 -0.5534 4.2563 4.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9040 -166.8832 -143.7119 -23.5562 -20.1194 -1.8538

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