GENERAL INFO

Title: 000256287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O4
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: -1117.65387521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7783 -2.0342 -1.6854 3.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2501 -146.2963 -150.5675 14.8723 -15.6397 0.9579

JOB |

Energies

Energy Value Units
SCF Done: -1117.65385617 Eh
Zero-point correction 0.470319 Eh
Thermal correction to Energy 0.494605 Eh
Thermal correction to Enthalpy 0.495550 Eh
Thermal correction to Gibbs Free Energy 0.417634 Eh
Sum of electronic and zero-point Energies -1117.183537 Eh
Sum of electronic and thermal Energies -1117.159251 Eh
Sum of electronic and thermal Enthalpies -1117.158307 Eh
Sum of electronic and thermal Free Energies -1117.236223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7476 2.0488 1.7173 3.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4702 -146.0880 -150.9985 -14.3888 16.7252 1.1012

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