GENERAL INFO

Title: 000018744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -729.500409447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4752 0.4814 1.1610 1.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3577 -96.1168 -97.9915 -3.7371 2.2751 2.5048

JOB |

Energies

Energy Value Units
SCF Done: -729.500424321 Eh
Zero-point correction 0.247937 Eh
Thermal correction to Energy 0.262690 Eh
Thermal correction to Enthalpy 0.263634 Eh
Thermal correction to Gibbs Free Energy 0.203698 Eh
Sum of electronic and zero-point Energies -729.252487 Eh
Sum of electronic and thermal Energies -729.237735 Eh
Sum of electronic and thermal Enthalpies -729.236790 Eh
Sum of electronic and thermal Free Energies -729.296726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4736 -0.8535 0.9238 1.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3488 -94.6406 -99.3729 -2.8045 -3.4040 -1.3233

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