GENERAL INFO

Title: 000263295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O2
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: -843.682916255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3562 -0.4607 0.9945 1.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5035 -98.3956 -119.8021 0.5367 1.0389 2.6007

JOB |

Energies

Energy Value Units
SCF Done: -843.682947623 Eh
Zero-point correction 0.265977 Eh
Thermal correction to Energy 0.282100 Eh
Thermal correction to Enthalpy 0.283044 Eh
Thermal correction to Gibbs Free Energy 0.220878 Eh
Sum of electronic and zero-point Energies -843.416971 Eh
Sum of electronic and thermal Energies -843.400848 Eh
Sum of electronic and thermal Enthalpies -843.399904 Eh
Sum of electronic and thermal Free Energies -843.462070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3490 -0.4480 -1.0028 1.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5738 -98.1798 -119.8898 0.4777 1.4445 -1.4871

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