GENERAL INFO

Title: 000151294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94457
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: -654.360656093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7632 3.2456 0.1654 4.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9813 -87.4319 -96.5634 6.8657 -0.1876 -0.6770

JOB |

Energies

Energy Value Units
SCF Done: -654.360653872 Eh
Zero-point correction 0.243932 Eh
Thermal correction to Energy 0.257430 Eh
Thermal correction to Enthalpy 0.258374 Eh
Thermal correction to Gibbs Free Energy 0.203256 Eh
Sum of electronic and zero-point Energies -654.116722 Eh
Sum of electronic and thermal Energies -654.103224 Eh
Sum of electronic and thermal Enthalpies -654.102279 Eh
Sum of electronic and thermal Free Energies -654.157397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7640 -3.2491 -0.0121 4.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4829 -87.3386 -96.5449 -6.5501 -0.0375 -0.0205

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