GENERAL INFO

Title: 000061331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44896
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: -804.610160978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3303 1.1062 2.4799 3.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1866 -101.5090 -100.9123 2.9401 2.1226 -7.2574

JOB |

Energies

Energy Value Units
SCF Done: -804.610144213 Eh
Zero-point correction 0.249833 Eh
Thermal correction to Energy 0.266398 Eh
Thermal correction to Enthalpy 0.267342 Eh
Thermal correction to Gibbs Free Energy 0.201099 Eh
Sum of electronic and zero-point Energies -804.360311 Eh
Sum of electronic and thermal Energies -804.343746 Eh
Sum of electronic and thermal Enthalpies -804.342802 Eh
Sum of electronic and thermal Free Energies -804.409045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3353 1.2327 -2.4169 3.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0617 -94.1253 -107.2803 -0.1823 -3.2907 0.9309

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