GENERAL INFO

Title: 000097848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62477
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: -959.188598662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8457 -0.6447 2.4001 3.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6139 -125.3558 -129.2146 -4.2733 -0.5342 -7.3194

JOB |

Energies

Energy Value Units
SCF Done: -959.188604263 Eh
Zero-point correction 0.314766 Eh
Thermal correction to Energy 0.335206 Eh
Thermal correction to Enthalpy 0.336150 Eh
Thermal correction to Gibbs Free Energy 0.262644 Eh
Sum of electronic and zero-point Energies -958.873838 Eh
Sum of electronic and thermal Energies -958.853398 Eh
Sum of electronic and thermal Enthalpies -958.852454 Eh
Sum of electronic and thermal Free Energies -958.925960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8457 1.5738 1.9238 3.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8898 -120.6513 -133.9279 -3.7565 1.8955 3.3728

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