GENERAL INFO

Title: 000276135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O4
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: -1070.06121485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8404 5.2205 -0.4116 5.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1890 -140.9826 -144.4308 14.8180 -1.4976 -1.3868

JOB |

Energies

Energy Value Units
SCF Done: -1070.06117372 Eh
Zero-point correction 0.284635 Eh
Thermal correction to Energy 0.304259 Eh
Thermal correction to Enthalpy 0.305203 Eh
Thermal correction to Gibbs Free Energy 0.235352 Eh
Sum of electronic and zero-point Energies -1069.776539 Eh
Sum of electronic and thermal Energies -1069.756915 Eh
Sum of electronic and thermal Enthalpies -1069.755971 Eh
Sum of electronic and thermal Free Energies -1069.825822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9987 -5.1465 0.1098 5.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7048 -142.0228 -144.5770 -13.5584 0.4516 -1.0539

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