GENERAL INFO

Title: 000170805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 2
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: -729.506152156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1870 1.7120 -0.3078 2.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4029 -93.3984 -103.2660 11.0360 -2.4676 1.9562

JOB |

Energies

Energy Value Units
SCF Done: -729.506156557 Eh
Zero-point correction 0.246187 Eh
Thermal correction to Energy 0.261104 Eh
Thermal correction to Enthalpy 0.262048 Eh
Thermal correction to Gibbs Free Energy 0.202966 Eh
Sum of electronic and zero-point Energies -729.259970 Eh
Sum of electronic and thermal Energies -729.245053 Eh
Sum of electronic and thermal Enthalpies -729.244108 Eh
Sum of electronic and thermal Free Energies -729.303191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1713 -1.7300 0.3182 2.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8428 -93.6850 -103.2937 -10.8293 2.4690 1.9614

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