GENERAL INFO

Title: 000060457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -920.220639019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7875 -0.7635 -0.0068 2.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1189 -108.3391 -120.2700 -11.3337 4.8691 -5.6637

JOB |

Energies

Energy Value Units
SCF Done: -920.220642927 Eh
Zero-point correction 0.304815 Eh
Thermal correction to Energy 0.324570 Eh
Thermal correction to Enthalpy 0.325515 Eh
Thermal correction to Gibbs Free Energy 0.253090 Eh
Sum of electronic and zero-point Energies -919.915828 Eh
Sum of electronic and thermal Energies -919.896072 Eh
Sum of electronic and thermal Enthalpies -919.895128 Eh
Sum of electronic and thermal Free Energies -919.967553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8128 -0.1183 -0.6558 2.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7260 -116.6955 -113.0801 -8.3896 -9.8148 7.4909

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