GENERAL INFO

Title: 000294769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O3
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: -767.737501739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4887 -2.3529 -1.3476 3.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8916 -93.0146 -96.9274 -6.7521 -4.6811 7.5274

JOB |

Energies

Energy Value Units
SCF Done: -767.737531164 Eh
Zero-point correction 0.267764 Eh
Thermal correction to Energy 0.283696 Eh
Thermal correction to Enthalpy 0.284640 Eh
Thermal correction to Gibbs Free Energy 0.223922 Eh
Sum of electronic and zero-point Energies -767.469767 Eh
Sum of electronic and thermal Energies -767.453835 Eh
Sum of electronic and thermal Enthalpies -767.452891 Eh
Sum of electronic and thermal Free Energies -767.513609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1435 -2.9392 0.5596 3.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9355 -89.0154 -102.6515 -8.3612 -0.0101 -0.4497

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