GENERAL INFO

Title: 000187168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -957.873309742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5785 2.5712 -0.3000 3.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5360 -128.2505 -137.2626 -4.1825 -0.1088 -2.1058

JOB |

Energies

Energy Value Units
SCF Done: -957.873302782 Eh
Zero-point correction 0.285390 Eh
Thermal correction to Energy 0.302446 Eh
Thermal correction to Enthalpy 0.303390 Eh
Thermal correction to Gibbs Free Energy 0.241531 Eh
Sum of electronic and zero-point Energies -957.587913 Eh
Sum of electronic and thermal Energies -957.570857 Eh
Sum of electronic and thermal Enthalpies -957.569913 Eh
Sum of electronic and thermal Free Energies -957.631772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6243 2.5476 0.2532 3.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5488 -127.5521 -137.3035 4.4548 0.2287 2.1007

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