GENERAL INFO

Title: 000182346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114944
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: -996.264086868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4336 -5.8180 -1.7536 6.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2127 -127.7173 -117.6224 -2.8780 -1.7325 6.1321

JOB |

Energies

Energy Value Units
SCF Done: -996.264125515 Eh
Zero-point correction 0.313268 Eh
Thermal correction to Energy 0.335137 Eh
Thermal correction to Enthalpy 0.336081 Eh
Thermal correction to Gibbs Free Energy 0.259981 Eh
Sum of electronic and zero-point Energies -995.950857 Eh
Sum of electronic and thermal Energies -995.928989 Eh
Sum of electronic and thermal Enthalpies -995.928045 Eh
Sum of electronic and thermal Free Energies -996.004145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1172 -5.0035 3.4734 6.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6185 -115.1429 -129.5719 -3.2797 1.7704 3.2291

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