GENERAL INFO

Title: 000052412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 3
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: -1035.35927077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4275 -2.2585 -1.4242 3.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4848 -128.9259 -148.4366 -4.8205 1.4262 1.9630

JOB |

Energies

Energy Value Units
SCF Done: -1035.35930365 Eh
Zero-point correction 0.328195 Eh
Thermal correction to Energy 0.350098 Eh
Thermal correction to Enthalpy 0.351043 Eh
Thermal correction to Gibbs Free Energy 0.275110 Eh
Sum of electronic and zero-point Energies -1035.031108 Eh
Sum of electronic and thermal Energies -1035.009205 Eh
Sum of electronic and thermal Enthalpies -1035.008261 Eh
Sum of electronic and thermal Free Energies -1035.084193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6417 -1.7129 1.8815 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8699 -129.9869 -146.5536 6.2107 0.5801 -6.1323

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