GENERAL INFO

Title: 000232704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12O
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: -767.361673128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2108 4.0329 -0.0005 4.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4006 -107.2134 -115.3165 6.4966 0.0027 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -767.361678020 Eh
Zero-point correction 0.241268 Eh
Thermal correction to Energy 0.255027 Eh
Thermal correction to Enthalpy 0.255971 Eh
Thermal correction to Gibbs Free Energy 0.201237 Eh
Sum of electronic and zero-point Energies -767.120410 Eh
Sum of electronic and thermal Energies -767.106651 Eh
Sum of electronic and thermal Enthalpies -767.105707 Eh
Sum of electronic and thermal Free Energies -767.160441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2213 4.0272 0.0005 4.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6347 -107.0952 -115.3166 -6.7140 0.0022 -0.0015

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