GENERAL INFO

Title: 000224450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O5
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: -1191.58269618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0696 2.1542 -0.6875 3.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.9435 -145.5447 -158.4912 9.2412 8.8599 5.0070

JOB |

Energies

Energy Value Units
SCF Done: -1191.58270069 Eh
Zero-point correction 0.450315 Eh
Thermal correction to Energy 0.475187 Eh
Thermal correction to Enthalpy 0.476131 Eh
Thermal correction to Gibbs Free Energy 0.398204 Eh
Sum of electronic and zero-point Energies -1191.132386 Eh
Sum of electronic and thermal Energies -1191.107513 Eh
Sum of electronic and thermal Enthalpies -1191.106569 Eh
Sum of electronic and thermal Free Energies -1191.184497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0664 2.1551 0.6941 3.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3361 -145.3295 -158.5740 -9.1607 9.4951 -4.9223

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