GENERAL INFO

Title: 000254103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157702
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: -843.580611095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9459 -1.7852 -1.1007 2.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4828 -113.9659 -108.1662 -3.2314 1.4770 -4.2019

JOB |

Energies

Energy Value Units
SCF Done: -843.580529953 Eh
Zero-point correction 0.262279 Eh
Thermal correction to Energy 0.278324 Eh
Thermal correction to Enthalpy 0.279268 Eh
Thermal correction to Gibbs Free Energy 0.216037 Eh
Sum of electronic and zero-point Energies -843.318250 Eh
Sum of electronic and thermal Energies -843.302206 Eh
Sum of electronic and thermal Enthalpies -843.301262 Eh
Sum of electronic and thermal Free Energies -843.364493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0415 -1.5677 -1.3235 2.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4068 -112.7747 -109.3914 -2.2475 1.9397 -4.8650

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