GENERAL INFO

Title: 000093677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65013
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: -1035.45210041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1599 -1.0343 -0.3481 1.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8099 -132.3933 -127.7294 5.6169 9.7956 -3.3853

JOB |

Energies

Energy Value Units
SCF Done: -1035.45209335 Eh
Zero-point correction 0.343546 Eh
Thermal correction to Energy 0.365203 Eh
Thermal correction to Enthalpy 0.366148 Eh
Thermal correction to Gibbs Free Energy 0.288141 Eh
Sum of electronic and zero-point Energies -1035.108548 Eh
Sum of electronic and thermal Energies -1035.086890 Eh
Sum of electronic and thermal Enthalpies -1035.085946 Eh
Sum of electronic and thermal Free Energies -1035.163952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1695 1.0440 0.2814 1.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4814 -132.6743 -127.4978 -6.3972 -9.6670 -3.1709

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