GENERAL INFO

Title: 000180619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 2
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: -884.131143009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6966 1.7554 1.3377 2.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2959 -113.9870 -126.1728 -7.5089 -3.7970 -3.2268

JOB |

Energies

Energy Value Units
SCF Done: -884.131176257 Eh
Zero-point correction 0.318078 Eh
Thermal correction to Energy 0.335255 Eh
Thermal correction to Enthalpy 0.336199 Eh
Thermal correction to Gibbs Free Energy 0.274107 Eh
Sum of electronic and zero-point Energies -883.813098 Eh
Sum of electronic and thermal Energies -883.795922 Eh
Sum of electronic and thermal Enthalpies -883.794978 Eh
Sum of electronic and thermal Free Energies -883.857069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7182 1.7998 1.2486 2.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7421 -114.1333 -125.7990 -7.2696 -3.2639 -3.5231

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