GENERAL INFO

Title: 000005755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 5
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: -1191.57969647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0220 3.1305 -1.0941 5.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8486 -146.7908 -157.7946 6.0234 21.1076 6.8481

JOB |

Energies

Energy Value Units
SCF Done: -1191.57970463 Eh
Zero-point correction 0.450859 Eh
Thermal correction to Energy 0.475633 Eh
Thermal correction to Enthalpy 0.476577 Eh
Thermal correction to Gibbs Free Energy 0.398716 Eh
Sum of electronic and zero-point Energies -1191.128846 Eh
Sum of electronic and thermal Energies -1191.104071 Eh
Sum of electronic and thermal Enthalpies -1191.103127 Eh
Sum of electronic and thermal Free Energies -1191.180989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9824 3.1841 1.0837 5.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3907 -146.8051 -158.1271 -4.8210 22.2033 -7.1541

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