GENERAL INFO

Title: 000137162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 3
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: -846.288705674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3518 4.3569 2.8103 6.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8294 -114.4442 -114.6322 11.3066 14.9331 -6.6187

JOB |

Energies

Energy Value Units
SCF Done: -846.288659603 Eh
Zero-point correction 0.324240 Eh
Thermal correction to Energy 0.342685 Eh
Thermal correction to Enthalpy 0.343629 Eh
Thermal correction to Gibbs Free Energy 0.278738 Eh
Sum of electronic and zero-point Energies -845.964420 Eh
Sum of electronic and thermal Energies -845.945975 Eh
Sum of electronic and thermal Enthalpies -845.945031 Eh
Sum of electronic and thermal Free Energies -846.009922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9582 4.3222 -3.2673 6.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7748 -114.1291 -116.4514 -8.6382 14.1263 7.3186

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