GENERAL INFO

Title: 000148922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 2
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: -844.863493426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6783 1.8686 0.1109 2.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2451 -98.8143 -127.8796 -6.2461 0.6021 -1.8193

JOB |

Energies

Energy Value Units
SCF Done: -844.863462203 Eh
Zero-point correction 0.289427 Eh
Thermal correction to Energy 0.305433 Eh
Thermal correction to Enthalpy 0.306377 Eh
Thermal correction to Gibbs Free Energy 0.246566 Eh
Sum of electronic and zero-point Energies -844.574035 Eh
Sum of electronic and thermal Energies -844.558029 Eh
Sum of electronic and thermal Enthalpies -844.557085 Eh
Sum of electronic and thermal Free Energies -844.616897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7006 -1.8502 0.0716 2.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7171 -99.2386 -127.7875 -5.7176 -0.7538 2.4309

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