GENERAL INFO

Title: 000270058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O4
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: -958.267920498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1940 -7.5170 -1.8573 7.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3719 -123.4449 -119.9198 16.1039 3.7670 -1.1627

JOB |

Energies

Energy Value Units
SCF Done: -958.267912325 Eh
Zero-point correction 0.309689 Eh
Thermal correction to Energy 0.329544 Eh
Thermal correction to Enthalpy 0.330489 Eh
Thermal correction to Gibbs Free Energy 0.258487 Eh
Sum of electronic and zero-point Energies -957.958223 Eh
Sum of electronic and thermal Energies -957.938368 Eh
Sum of electronic and thermal Enthalpies -957.937424 Eh
Sum of electronic and thermal Free Energies -958.009426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0644 -7.7619 -0.0300 7.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1831 -121.1460 -119.5702 15.8960 -0.0084 -0.0070

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