GENERAL INFO

Title: 000182229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115048
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: -729.459669451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5119 2.0698 -0.1449 2.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1357 -84.6817 -107.7826 1.4488 0.1038 -1.3414

JOB |

Energies

Energy Value Units
SCF Done: -729.459709544 Eh
Zero-point correction 0.246051 Eh
Thermal correction to Energy 0.261417 Eh
Thermal correction to Enthalpy 0.262361 Eh
Thermal correction to Gibbs Free Energy 0.202394 Eh
Sum of electronic and zero-point Energies -729.213658 Eh
Sum of electronic and thermal Energies -729.198293 Eh
Sum of electronic and thermal Enthalpies -729.197348 Eh
Sum of electronic and thermal Free Energies -729.257315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5486 -2.0654 0.0105 2.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1991 -84.7755 -107.8607 -1.1743 0.0072 0.1217

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