GENERAL INFO

Title: 000296835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O
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: -768.467644140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3847 -5.0377 -0.2898 5.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4365 -128.9348 -103.4468 7.8836 3.7110 -0.6807

JOB |

Energies

Energy Value Units
SCF Done: -768.467652968 Eh
Zero-point correction 0.260342 Eh
Thermal correction to Energy 0.275455 Eh
Thermal correction to Enthalpy 0.276399 Eh
Thermal correction to Gibbs Free Energy 0.217057 Eh
Sum of electronic and zero-point Energies -768.207311 Eh
Sum of electronic and thermal Energies -768.192198 Eh
Sum of electronic and thermal Enthalpies -768.191254 Eh
Sum of electronic and thermal Free Energies -768.250596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1399 -5.2312 -0.0008 5.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2610 -131.0522 -103.4445 -0.7706 3.3489 -0.0742

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