GENERAL INFO

Title: 000156152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1072.49461510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0010 -2.5017 2.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3699 -123.7204 -147.4967 0.3129 0.0002 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -1072.49461445 Eh
Zero-point correction 0.330081 Eh
Thermal correction to Energy 0.350559 Eh
Thermal correction to Enthalpy 0.351503 Eh
Thermal correction to Gibbs Free Energy 0.275901 Eh
Sum of electronic and zero-point Energies -1072.164534 Eh
Sum of electronic and thermal Energies -1072.144056 Eh
Sum of electronic and thermal Enthalpies -1072.143111 Eh
Sum of electronic and thermal Free Energies -1072.218714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 2.5017 2.5017

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3674 -123.7229 -147.8005 -0.3598 -0.0002 0.0019

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