GENERAL INFO

Title: 000247943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O3
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: -1040.02824237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0069 -2.0768 -1.6325 7.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1236 -136.8899 -146.8417 2.8316 -16.4138 -0.6250

JOB |

Energies

Energy Value Units
SCF Done: -1040.02825611 Eh
Zero-point correction 0.420322 Eh
Thermal correction to Energy 0.441884 Eh
Thermal correction to Enthalpy 0.442828 Eh
Thermal correction to Gibbs Free Energy 0.371598 Eh
Sum of electronic and zero-point Energies -1039.607934 Eh
Sum of electronic and thermal Energies -1039.586372 Eh
Sum of electronic and thermal Enthalpies -1039.585428 Eh
Sum of electronic and thermal Free Energies -1039.656658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9761 2.1711 1.6400 7.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9734 -136.6993 -147.1711 -2.2989 17.0335 -0.9685

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