GENERAL INFO

Title: 000233434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O
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: -924.312789438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9003 0.6329 -2.7026 2.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0520 -134.9394 -129.1236 3.9610 3.7155 2.6736

JOB |

Energies

Energy Value Units
SCF Done: -924.312768236 Eh
Zero-point correction 0.350446 Eh
Thermal correction to Energy 0.370396 Eh
Thermal correction to Enthalpy 0.371340 Eh
Thermal correction to Gibbs Free Energy 0.299239 Eh
Sum of electronic and zero-point Energies -923.962322 Eh
Sum of electronic and thermal Energies -923.942372 Eh
Sum of electronic and thermal Enthalpies -923.941428 Eh
Sum of electronic and thermal Free Energies -924.013529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8075 0.6667 2.7239 2.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3872 -134.2058 -128.3049 -5.0168 4.1657 -2.8451

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