GENERAL INFO

Title: 000273909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O4
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: -993.975855074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1403 -0.1671 4.3400 6.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4111 -113.6983 -134.0053 0.4880 20.1643 -3.0444

JOB |

Energies

Energy Value Units
SCF Done: -993.975822543 Eh
Zero-point correction 0.275596 Eh
Thermal correction to Energy 0.292894 Eh
Thermal correction to Enthalpy 0.293838 Eh
Thermal correction to Gibbs Free Energy 0.229762 Eh
Sum of electronic and zero-point Energies -993.700226 Eh
Sum of electronic and thermal Energies -993.682929 Eh
Sum of electronic and thermal Enthalpies -993.681984 Eh
Sum of electronic and thermal Free Energies -993.746060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9244 -0.3374 -4.5265 6.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7491 -113.3556 -136.5121 0.5948 19.3714 2.1224

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