GENERAL INFO

Title: 000298652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18
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: -847.976594811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2959 -0.0023 -0.0944 0.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3825 -114.5358 -127.3096 2.0493 -1.7331 -1.7229

JOB |

Energies

Energy Value Units
SCF Done: -847.976631708 Eh
Zero-point correction 0.324762 Eh
Thermal correction to Energy 0.342512 Eh
Thermal correction to Enthalpy 0.343456 Eh
Thermal correction to Gibbs Free Energy 0.277809 Eh
Sum of electronic and zero-point Energies -847.651869 Eh
Sum of electronic and thermal Energies -847.634120 Eh
Sum of electronic and thermal Enthalpies -847.633176 Eh
Sum of electronic and thermal Free Energies -847.698822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2976 0.0298 0.0823 0.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8282 -114.2992 -127.1145 -1.3150 1.8182 -2.1444

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