GENERAL INFO

Title: 000252717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O4
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: -1034.40753088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0516 -0.9884 1.2046 1.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1485 -131.0427 -125.4848 -2.3424 1.1921 -2.1027

JOB |

Energies

Energy Value Units
SCF Done: -1034.40753766 Eh
Zero-point correction 0.321075 Eh
Thermal correction to Energy 0.341962 Eh
Thermal correction to Enthalpy 0.342907 Eh
Thermal correction to Gibbs Free Energy 0.268988 Eh
Sum of electronic and zero-point Energies -1034.086462 Eh
Sum of electronic and thermal Energies -1034.065575 Eh
Sum of electronic and thermal Enthalpies -1034.064631 Eh
Sum of electronic and thermal Free Energies -1034.138549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0734 -1.3480 -0.7512 1.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1920 -128.7637 -127.3636 2.3360 0.5220 3.6667

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