GENERAL INFO

Title: 000231627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O2
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: -960.194875677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4051 0.9557 -0.4894 1.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7251 -121.9161 -128.7581 0.2271 5.6492 5.1460

JOB |

Energies

Energy Value Units
SCF Done: -960.194782965 Eh
Zero-point correction 0.325755 Eh
Thermal correction to Energy 0.345712 Eh
Thermal correction to Enthalpy 0.346656 Eh
Thermal correction to Gibbs Free Energy 0.275530 Eh
Sum of electronic and zero-point Energies -959.869028 Eh
Sum of electronic and thermal Energies -959.849071 Eh
Sum of electronic and thermal Enthalpies -959.848127 Eh
Sum of electronic and thermal Free Energies -959.919253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7179 0.0398 -0.4176 1.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7236 -123.0225 -127.7676 0.0547 -7.8041 -1.2894

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