GENERAL INFO

Title: 000176813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 3
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: -1036.50245722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1135 -0.0518 1.8510 2.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7795 -127.8183 -138.9645 -5.8240 -4.0247 -3.6247

JOB |

Energies

Energy Value Units
SCF Done: -1036.50242913 Eh
Zero-point correction 0.351044 Eh
Thermal correction to Energy 0.371566 Eh
Thermal correction to Enthalpy 0.372510 Eh
Thermal correction to Gibbs Free Energy 0.299400 Eh
Sum of electronic and zero-point Energies -1036.151385 Eh
Sum of electronic and thermal Energies -1036.130863 Eh
Sum of electronic and thermal Enthalpies -1036.129919 Eh
Sum of electronic and thermal Free Energies -1036.203029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2869 -0.2262 1.6169 2.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0098 -125.8883 -140.6461 -4.3063 -4.3027 -1.1845

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