GENERAL INFO

Title: 000044348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 14 O 1
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: -1034.95950259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5811 -4.1134 0.1261 4.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9453 -142.9801 -157.6256 14.7913 0.0740 0.3550

JOB |

Energies

Energy Value Units
SCF Done: -1034.95948897 Eh
Zero-point correction 0.305759 Eh
Thermal correction to Energy 0.323678 Eh
Thermal correction to Enthalpy 0.324622 Eh
Thermal correction to Gibbs Free Energy 0.260058 Eh
Sum of electronic and zero-point Energies -1034.653730 Eh
Sum of electronic and thermal Energies -1034.635811 Eh
Sum of electronic and thermal Enthalpies -1034.634867 Eh
Sum of electronic and thermal Free Energies -1034.699431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6387 -4.0784 0.0483 4.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3704 -142.2170 -157.6005 -14.9719 0.0215 -0.4045

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