GENERAL INFO

Title: 000115331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -767.355670134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6319 -0.3076 -1.3411 2.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9683 -97.1690 -116.6958 -2.3771 4.6541 -4.1361

JOB |

Energies

Energy Value Units
SCF Done: -767.355656605 Eh
Zero-point correction 0.241784 Eh
Thermal correction to Energy 0.254914 Eh
Thermal correction to Enthalpy 0.255859 Eh
Thermal correction to Gibbs Free Energy 0.202565 Eh
Sum of electronic and zero-point Energies -767.113872 Eh
Sum of electronic and thermal Energies -767.100742 Eh
Sum of electronic and thermal Enthalpies -767.099798 Eh
Sum of electronic and thermal Free Energies -767.153092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6042 0.4576 -1.3319 2.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9392 -97.5444 -116.5936 -1.2050 -4.8203 3.9722

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