GENERAL INFO

Title: 000131570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -843.469319498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0204 -2.8684 0.1478 9.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9530 -99.6595 -123.2594 4.4573 0.2064 -0.9388

JOB |

Energies

Energy Value Units
SCF Done: -843.469314982 Eh
Zero-point correction 0.254050 Eh
Thermal correction to Energy 0.274674 Eh
Thermal correction to Enthalpy 0.275618 Eh
Thermal correction to Gibbs Free Energy 0.200646 Eh
Sum of electronic and zero-point Energies -843.215265 Eh
Sum of electronic and thermal Energies -843.194641 Eh
Sum of electronic and thermal Enthalpies -843.193697 Eh
Sum of electronic and thermal Free Energies -843.268669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0739 2.6980 -0.0270 9.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2650 -99.6482 -123.3002 3.6478 -0.4265 -0.1431

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