GENERAL INFO

Title: 000182887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113680
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: -654.333020012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3400 -1.8870 -0.0202 1.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7828 -78.1064 -102.5015 -8.7241 0.7742 -0.6700

JOB |

Energies

Energy Value Units
SCF Done: -654.333024038 Eh
Zero-point correction 0.241565 Eh
Thermal correction to Energy 0.256130 Eh
Thermal correction to Enthalpy 0.257074 Eh
Thermal correction to Gibbs Free Energy 0.198086 Eh
Sum of electronic and zero-point Energies -654.091459 Eh
Sum of electronic and thermal Energies -654.076894 Eh
Sum of electronic and thermal Enthalpies -654.075950 Eh
Sum of electronic and thermal Free Energies -654.134938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3411 -1.8860 0.0610 1.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7672 -78.2025 -102.5336 8.7392 0.3012 -0.0295

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