GENERAL INFO

Title: 000219153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129123
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: -924.297988136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8563 -1.5059 2.2106 2.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8753 -125.9285 -140.0209 3.8642 -4.0378 2.9927

JOB |

Energies

Energy Value Units
SCF Done: -924.298018118 Eh
Zero-point correction 0.349427 Eh
Thermal correction to Energy 0.369611 Eh
Thermal correction to Enthalpy 0.370555 Eh
Thermal correction to Gibbs Free Energy 0.298208 Eh
Sum of electronic and zero-point Energies -923.948591 Eh
Sum of electronic and thermal Energies -923.928408 Eh
Sum of electronic and thermal Enthalpies -923.927463 Eh
Sum of electronic and thermal Free Energies -923.999810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0467 -1.2618 -2.2803 2.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2018 -125.9846 -140.5536 -2.9572 -3.1540 -2.1771

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