GENERAL INFO

Title: 000158970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -997.473717112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9870 -1.3178 -0.9814 3.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3023 -113.5299 -133.0834 7.0367 0.2129 -4.8220

JOB |

Energies

Energy Value Units
SCF Done: -997.473762660 Eh
Zero-point correction 0.340833 Eh
Thermal correction to Energy 0.360739 Eh
Thermal correction to Enthalpy 0.361683 Eh
Thermal correction to Gibbs Free Energy 0.289941 Eh
Sum of electronic and zero-point Energies -997.132930 Eh
Sum of electronic and thermal Energies -997.113024 Eh
Sum of electronic and thermal Enthalpies -997.112080 Eh
Sum of electronic and thermal Free Energies -997.183822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0024 -0.9818 1.2831 3.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9791 -112.2278 -133.9374 -6.8206 1.7639 -0.6838

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