GENERAL INFO

Title: 000285894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22O2
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: -962.574593141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6200 -1.9153 0.9503 2.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3990 -134.7929 -127.7634 2.3128 -0.6945 7.9105

JOB |

Energies

Energy Value Units
SCF Done: -962.574503653 Eh
Zero-point correction 0.371430 Eh
Thermal correction to Energy 0.391684 Eh
Thermal correction to Enthalpy 0.392628 Eh
Thermal correction to Gibbs Free Energy 0.322856 Eh
Sum of electronic and zero-point Energies -962.203074 Eh
Sum of electronic and thermal Energies -962.182819 Eh
Sum of electronic and thermal Enthalpies -962.181875 Eh
Sum of electronic and thermal Free Energies -962.251648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1508 1.5092 -1.1644 2.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3487 -131.0516 -129.5948 -3.2452 3.5832 7.7022

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