GENERAL INFO

Title: 000091511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1035.45264127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0161 -0.8793 -0.0043 0.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5170 -127.9154 -132.5655 -0.3501 18.9566 0.0965

JOB |

Energies

Energy Value Units
SCF Done: -1035.45262603 Eh
Zero-point correction 0.343317 Eh
Thermal correction to Energy 0.365034 Eh
Thermal correction to Enthalpy 0.365978 Eh
Thermal correction to Gibbs Free Energy 0.287377 Eh
Sum of electronic and zero-point Energies -1035.109309 Eh
Sum of electronic and thermal Energies -1035.087592 Eh
Sum of electronic and thermal Enthalpies -1035.086648 Eh
Sum of electronic and thermal Free Energies -1035.165249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0158 0.8795 -0.0011 0.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4602 -127.8121 -131.6241 -0.2821 -18.3290 -0.0674

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