GENERAL INFO

Title: 000247839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O3
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: -1081.76362004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6111 -1.5627 -0.2978 3.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3394 -149.9384 -149.5568 7.2536 -23.7388 -3.4364

JOB |

Energies

Energy Value Units
SCF Done: -1081.76361833 Eh
Zero-point correction 0.494138 Eh
Thermal correction to Energy 0.518732 Eh
Thermal correction to Enthalpy 0.519676 Eh
Thermal correction to Gibbs Free Energy 0.442111 Eh
Sum of electronic and zero-point Energies -1081.269481 Eh
Sum of electronic and thermal Energies -1081.244886 Eh
Sum of electronic and thermal Enthalpies -1081.243942 Eh
Sum of electronic and thermal Free Energies -1081.321508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5930 1.6060 -0.2814 3.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1155 -149.9377 -150.0353 8.1827 24.2577 3.0237

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