GENERAL INFO

Title: 000299504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O4
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: -995.158785113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4647 -4.4162 3.9384 5.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0462 -137.2681 -125.4398 2.0864 8.7233 1.4825

JOB |

Energies

Energy Value Units
SCF Done: -995.158735958 Eh
Zero-point correction 0.294399 Eh
Thermal correction to Energy 0.313076 Eh
Thermal correction to Enthalpy 0.314020 Eh
Thermal correction to Gibbs Free Energy 0.245976 Eh
Sum of electronic and zero-point Energies -994.864337 Eh
Sum of electronic and thermal Energies -994.845660 Eh
Sum of electronic and thermal Enthalpies -994.844716 Eh
Sum of electronic and thermal Free Energies -994.912760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9940 5.1127 -2.8462 5.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4329 -137.2067 -126.5446 -1.9682 -8.9127 0.1745

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