GENERAL INFO

Title: 000043675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1071.29443281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3361 1.8300 0.9989 2.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9759 -125.4139 -146.4926 -10.7188 -4.8789 1.1931

JOB |

Energies

Energy Value Units
SCF Done: -1071.29440359 Eh
Zero-point correction 0.311243 Eh
Thermal correction to Energy 0.329728 Eh
Thermal correction to Enthalpy 0.330673 Eh
Thermal correction to Gibbs Free Energy 0.266139 Eh
Sum of electronic and zero-point Energies -1070.983161 Eh
Sum of electronic and thermal Energies -1070.964675 Eh
Sum of electronic and thermal Enthalpies -1070.963731 Eh
Sum of electronic and thermal Free Energies -1071.028265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3634 1.8111 1.0234 2.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1082 -125.0524 -146.3751 -10.2455 -4.9592 1.6873

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