GENERAL INFO

Title: 000153374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 4
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: -1115.19033102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9961 -2.1542 -0.9966 2.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1999 -139.4215 -150.9456 -13.1057 -7.7475 -0.8140

JOB |

Energies

Energy Value Units
SCF Done: -1115.19038686 Eh
Zero-point correction 0.422267 Eh
Thermal correction to Energy 0.446572 Eh
Thermal correction to Enthalpy 0.447517 Eh
Thermal correction to Gibbs Free Energy 0.370331 Eh
Sum of electronic and zero-point Energies -1114.768120 Eh
Sum of electronic and thermal Energies -1114.743815 Eh
Sum of electronic and thermal Enthalpies -1114.742870 Eh
Sum of electronic and thermal Free Energies -1114.820056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0585 -2.1334 0.9772 2.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0153 -138.6058 -150.9408 13.6322 -7.6499 0.6971

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