GENERAL INFO

Title: 000237615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3
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: -807.050515510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 2.7388 -3.6227 4.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4860 -97.4984 -109.5357 9.2903 -10.8209 7.5850

JOB |

Energies

Energy Value Units
SCF Done: -807.050514489 Eh
Zero-point correction 0.296090 Eh
Thermal correction to Energy 0.313160 Eh
Thermal correction to Enthalpy 0.314104 Eh
Thermal correction to Gibbs Free Energy 0.252441 Eh
Sum of electronic and zero-point Energies -806.754424 Eh
Sum of electronic and thermal Energies -806.737354 Eh
Sum of electronic and thermal Enthalpies -806.736410 Eh
Sum of electronic and thermal Free Energies -806.798073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4895 2.6389 3.6947 4.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4592 -97.4539 -109.6522 -9.3823 -10.6445 -7.3128

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