GENERAL INFO

Title: 000182857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -993.932280138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0266 -5.7693 1.2907 7.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6957 -140.8198 -127.3710 2.9775 -4.1579 -2.5748

JOB |

Energies

Energy Value Units
SCF Done: -993.932282627 Eh
Zero-point correction 0.271815 Eh
Thermal correction to Energy 0.290199 Eh
Thermal correction to Enthalpy 0.291144 Eh
Thermal correction to Gibbs Free Energy 0.225581 Eh
Sum of electronic and zero-point Energies -993.660468 Eh
Sum of electronic and thermal Energies -993.642083 Eh
Sum of electronic and thermal Enthalpies -993.641139 Eh
Sum of electronic and thermal Free Energies -993.706702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9370 -5.8818 -1.0332 7.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2357 -141.0705 -127.5046 -1.5839 -3.9708 3.1393

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