GENERAL INFO

Title: 000284108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O3
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: -999.665969736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4763 3.4143 0.3025 4.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6889 -127.5961 -141.8655 22.3622 3.4247 1.3907

JOB |

Energies

Energy Value Units
SCF Done: -999.665998524 Eh
Zero-point correction 0.366088 Eh
Thermal correction to Energy 0.389536 Eh
Thermal correction to Enthalpy 0.390480 Eh
Thermal correction to Gibbs Free Energy 0.309562 Eh
Sum of electronic and zero-point Energies -999.299911 Eh
Sum of electronic and thermal Energies -999.276462 Eh
Sum of electronic and thermal Enthalpies -999.275518 Eh
Sum of electronic and thermal Free Energies -999.356437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4395 3.4539 -0.0541 4.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9766 -129.0308 -142.0209 -23.2553 -0.2541 -0.1677

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