GENERAL INFO

Title: 000181218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -767.538697018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8605 1.0168 -1.6672 2.1340

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9978 -99.4548 -104.5969 6.0084 0.7960 -1.6690

JOB |

Energies

Energy Value Units
SCF Done: -767.538693536 Eh
Zero-point correction 0.256740 Eh
Thermal correction to Energy 0.270133 Eh
Thermal correction to Enthalpy 0.271077 Eh
Thermal correction to Gibbs Free Energy 0.216591 Eh
Sum of electronic and zero-point Energies -767.281953 Eh
Sum of electronic and thermal Energies -767.268561 Eh
Sum of electronic and thermal Enthalpies -767.267617 Eh
Sum of electronic and thermal Free Energies -767.322102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8701 0.9983 1.6733 2.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8544 -99.6833 -104.5782 -5.9413 0.7435 1.6646

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