GENERAL INFO

Title: 000265719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O5
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: -1110.71519772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5440 -1.6806 -1.6698 2.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2368 -129.6880 -138.1481 -2.1584 -5.6100 -0.5012

JOB |

Energies

Energy Value Units
SCF Done: -1110.71515487 Eh
Zero-point correction 0.347293 Eh
Thermal correction to Energy 0.370003 Eh
Thermal correction to Enthalpy 0.370947 Eh
Thermal correction to Gibbs Free Energy 0.294790 Eh
Sum of electronic and zero-point Energies -1110.367862 Eh
Sum of electronic and thermal Energies -1110.345152 Eh
Sum of electronic and thermal Enthalpies -1110.344208 Eh
Sum of electronic and thermal Free Energies -1110.420365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6875 -1.1465 2.0305 2.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9874 -130.0451 -137.8510 0.2223 -5.9781 -1.0857

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