GENERAL INFO

Title: 000146932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -729.300007372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4800 1.1758 0.5495 1.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8127 -91.1690 -107.2664 -7.1939 -1.2083 -1.6765

JOB |

Energies

Energy Value Units
SCF Done: -729.300058021 Eh
Zero-point correction 0.235694 Eh
Thermal correction to Energy 0.248728 Eh
Thermal correction to Enthalpy 0.249672 Eh
Thermal correction to Gibbs Free Energy 0.196162 Eh
Sum of electronic and zero-point Energies -729.064364 Eh
Sum of electronic and thermal Energies -729.051330 Eh
Sum of electronic and thermal Enthalpies -729.050386 Eh
Sum of electronic and thermal Free Energies -729.103896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5329 1.0624 0.6294 1.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0877 -90.4130 -107.3907 -6.4183 -1.7567 -0.2104

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