GENERAL INFO

Title: 000257987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161356
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: -804.640246501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5203 0.5475 -2.2675 4.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4749 -97.9497 -103.3719 -2.9325 -5.8600 -1.0613

JOB |

Energies

Energy Value Units
SCF Done: -804.640270509 Eh
Zero-point correction 0.251106 Eh
Thermal correction to Energy 0.267240 Eh
Thermal correction to Enthalpy 0.268185 Eh
Thermal correction to Gibbs Free Energy 0.205114 Eh
Sum of electronic and zero-point Energies -804.389165 Eh
Sum of electronic and thermal Energies -804.373030 Eh
Sum of electronic and thermal Enthalpies -804.372086 Eh
Sum of electronic and thermal Free Energies -804.435157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6511 0.1771 -2.1144 4.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2044 -98.1092 -103.4370 -3.9700 5.1342 1.8647

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