GENERAL INFO

Title: 000259040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O3
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: -1038.93141099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5185 1.8749 0.1729 2.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4692 -133.7613 -146.1074 11.7017 4.4143 -0.9659

JOB |

Energies

Energy Value Units
SCF Done: -1038.93140489 Eh
Zero-point correction 0.400488 Eh
Thermal correction to Energy 0.421436 Eh
Thermal correction to Enthalpy 0.422380 Eh
Thermal correction to Gibbs Free Energy 0.351606 Eh
Sum of electronic and zero-point Energies -1038.530917 Eh
Sum of electronic and thermal Energies -1038.509969 Eh
Sum of electronic and thermal Enthalpies -1038.509025 Eh
Sum of electronic and thermal Free Energies -1038.579799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5014 -1.8922 -0.1326 2.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5199 -134.2238 -146.0789 -11.8526 -3.9741 -1.3239

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