GENERAL INFO

Title: 000297671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O2
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: -959.035316336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9072 -0.8822 -0.8243 1.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4407 -124.2535 -135.5956 -0.2073 0.7388 -8.6486

JOB |

Energies

Energy Value Units
SCF Done: -959.035298782 Eh
Zero-point correction 0.304793 Eh
Thermal correction to Energy 0.323716 Eh
Thermal correction to Enthalpy 0.324660 Eh
Thermal correction to Gibbs Free Energy 0.255655 Eh
Sum of electronic and zero-point Energies -958.730506 Eh
Sum of electronic and thermal Energies -958.711583 Eh
Sum of electronic and thermal Enthalpies -958.710638 Eh
Sum of electronic and thermal Free Energies -958.779644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8881 0.7612 -0.9538 1.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5941 -122.4021 -137.4611 -0.1182 0.2312 7.0286

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