GENERAL INFO

Title: 000146833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 1
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: -654.293839971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3611 0.7911 -0.0191 2.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9410 -84.8605 -94.1103 3.4698 -2.8158 -5.6835

JOB |

Energies

Energy Value Units
SCF Done: -654.293830397 Eh
Zero-point correction 0.243085 Eh
Thermal correction to Energy 0.256709 Eh
Thermal correction to Enthalpy 0.257653 Eh
Thermal correction to Gibbs Free Energy 0.200022 Eh
Sum of electronic and zero-point Energies -654.050745 Eh
Sum of electronic and thermal Energies -654.037122 Eh
Sum of electronic and thermal Enthalpies -654.036177 Eh
Sum of electronic and thermal Free Energies -654.093809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3637 0.7455 -0.2431 2.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4082 -82.3447 -96.5993 -4.0159 -1.5477 1.7281

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