GENERAL INFO

Title: 000279278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O3
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: -1035.33368151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7670 1.5892 -1.9154 3.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7191 -127.6594 -145.9266 -3.8989 -4.6877 -0.4768

JOB |

Energies

Energy Value Units
SCF Done: -1035.33370756 Eh
Zero-point correction 0.331764 Eh
Thermal correction to Energy 0.351425 Eh
Thermal correction to Enthalpy 0.352369 Eh
Thermal correction to Gibbs Free Energy 0.282351 Eh
Sum of electronic and zero-point Energies -1035.001943 Eh
Sum of electronic and thermal Energies -1034.982283 Eh
Sum of electronic and thermal Enthalpies -1034.981339 Eh
Sum of electronic and thermal Free Energies -1035.051356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2982 -1.1325 1.2998 3.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2968 -126.3295 -146.8426 4.5093 -0.7897 -1.3950

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