GENERAL INFO

Title: 000101181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 3
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: -804.637278322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7802 0.5390 2.2320 2.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6598 -101.4578 -103.2375 -0.2342 11.0488 6.9637

JOB |

Energies

Energy Value Units
SCF Done: -804.637261798 Eh
Zero-point correction 0.250769 Eh
Thermal correction to Energy 0.266878 Eh
Thermal correction to Enthalpy 0.267822 Eh
Thermal correction to Gibbs Free Energy 0.205205 Eh
Sum of electronic and zero-point Energies -804.386492 Eh
Sum of electronic and thermal Energies -804.370384 Eh
Sum of electronic and thermal Enthalpies -804.369439 Eh
Sum of electronic and thermal Free Energies -804.432057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8133 1.7951 -1.4138 2.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2745 -95.0885 -110.4399 -6.4757 7.5165 -0.7641

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