GENERAL INFO

Title: 000098175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -959.168597002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6478 -0.1052 -0.4848 3.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5807 -123.3627 -126.9592 -2.7441 -5.3334 -4.1417

JOB |

Energies

Energy Value Units
SCF Done: -959.168521640 Eh
Zero-point correction 0.316103 Eh
Thermal correction to Energy 0.336047 Eh
Thermal correction to Enthalpy 0.336991 Eh
Thermal correction to Gibbs Free Energy 0.266720 Eh
Sum of electronic and zero-point Energies -958.852419 Eh
Sum of electronic and thermal Energies -958.832475 Eh
Sum of electronic and thermal Enthalpies -958.831531 Eh
Sum of electronic and thermal Free Energies -958.901802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6450 -0.4461 -0.2652 3.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2029 -120.5178 -130.1976 1.9549 4.3140 -0.3631

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