GENERAL INFO

Title: 000007653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -996.350306695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8868 -0.8357 1.0092 2.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6945 -114.8119 -128.4620 -7.1141 -6.2752 -1.0283

JOB |

Energies

Energy Value Units
SCF Done: -996.350320011 Eh
Zero-point correction 0.317407 Eh
Thermal correction to Energy 0.337710 Eh
Thermal correction to Enthalpy 0.338654 Eh
Thermal correction to Gibbs Free Energy 0.263116 Eh
Sum of electronic and zero-point Energies -996.032913 Eh
Sum of electronic and thermal Energies -996.012610 Eh
Sum of electronic and thermal Enthalpies -996.011666 Eh
Sum of electronic and thermal Free Energies -996.087204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9184 0.2902 1.2295 2.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7112 -120.5018 -129.7801 -1.4534 -2.5467 -3.9860

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