GENERAL INFO

Title: 000103942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 3
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: -958.040961738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0242 1.8430 2.8392 3.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3701 -113.6175 -121.9012 2.1935 -2.2293 -4.3896

JOB |

Energies

Energy Value Units
SCF Done: -958.040985800 Eh
Zero-point correction 0.295697 Eh
Thermal correction to Energy 0.314775 Eh
Thermal correction to Enthalpy 0.315719 Eh
Thermal correction to Gibbs Free Energy 0.246593 Eh
Sum of electronic and zero-point Energies -957.745289 Eh
Sum of electronic and thermal Energies -957.726211 Eh
Sum of electronic and thermal Enthalpies -957.725267 Eh
Sum of electronic and thermal Free Energies -957.794393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0718 1.8881 2.8087 3.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2035 -113.8282 -121.8639 2.2739 -2.3624 -4.4089

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