GENERAL INFO

Title: 000170444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -769.723328412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3136 0.4333 1.4033 1.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6701 -98.7551 -118.6640 -2.5881 -5.1551 -2.6781

JOB |

Energies

Energy Value Units
SCF Done: -769.723322936 Eh
Zero-point correction 0.285259 Eh
Thermal correction to Energy 0.300430 Eh
Thermal correction to Enthalpy 0.301374 Eh
Thermal correction to Gibbs Free Energy 0.243043 Eh
Sum of electronic and zero-point Energies -769.438064 Eh
Sum of electronic and thermal Energies -769.422893 Eh
Sum of electronic and thermal Enthalpies -769.421948 Eh
Sum of electronic and thermal Free Energies -769.480280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3197 -0.4120 -1.4041 1.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8997 -98.7918 -118.6787 2.4176 4.9586 -2.6771

Report data Creative Commons License
This HTML file Creative Commons License