GENERAL INFO

Title: 000006719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 O 3
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: -1110.26871947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6837 -0.0252 -1.6571 3.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5080 -143.6714 -153.0944 -7.6739 -0.2059 -0.1023

JOB |

Energies

Energy Value Units
SCF Done: -1110.26868775 Eh
Zero-point correction 0.319332 Eh
Thermal correction to Energy 0.340565 Eh
Thermal correction to Enthalpy 0.341510 Eh
Thermal correction to Gibbs Free Energy 0.265435 Eh
Sum of electronic and zero-point Energies -1109.949355 Eh
Sum of electronic and thermal Energies -1109.928122 Eh
Sum of electronic and thermal Enthalpies -1109.927178 Eh
Sum of electronic and thermal Free Energies -1110.003253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6770 0.0036 1.6677 3.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9182 -143.1977 -153.0534 8.6324 0.2512 0.4594

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