GENERAL INFO

Title: 000221529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132771
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: -804.635033591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.7875 0.0355 0.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7007 -96.0973 -110.1524 0.0394 0.4485 -0.6402

JOB |

Energies

Energy Value Units
SCF Done: -804.635046859 Eh
Zero-point correction 0.248955 Eh
Thermal correction to Energy 0.265953 Eh
Thermal correction to Enthalpy 0.266897 Eh
Thermal correction to Gibbs Free Energy 0.200210 Eh
Sum of electronic and zero-point Energies -804.386092 Eh
Sum of electronic and thermal Energies -804.369094 Eh
Sum of electronic and thermal Enthalpies -804.368150 Eh
Sum of electronic and thermal Free Energies -804.434837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.7884 0.0074 0.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6938 -96.1378 -110.1897 0.0008 0.0040 -0.0062

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