GENERAL INFO

Title: 000220990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.635243123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3398 -2.9773 -0.8237 3.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8303 -95.7687 -101.2302 -4.4389 -1.2567 -3.8632

JOB |

Energies

Energy Value Units
SCF Done: -804.635217112 Eh
Zero-point correction 0.251215 Eh
Thermal correction to Energy 0.267240 Eh
Thermal correction to Enthalpy 0.268184 Eh
Thermal correction to Gibbs Free Energy 0.205640 Eh
Sum of electronic and zero-point Energies -804.384002 Eh
Sum of electronic and thermal Energies -804.367977 Eh
Sum of electronic and thermal Enthalpies -804.367033 Eh
Sum of electronic and thermal Free Energies -804.429577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8422 -2.5620 -1.5441 3.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1164 -93.0269 -102.4569 -3.3274 -2.9712 -1.2312

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