GENERAL INFO

Title: 000111774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88344
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: -729.456844632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5839 -2.6688 -0.0010 3.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5401 -106.9951 -95.7859 8.4898 0.0004 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -729.456842880 Eh
Zero-point correction 0.245743 Eh
Thermal correction to Energy 0.259532 Eh
Thermal correction to Enthalpy 0.260477 Eh
Thermal correction to Gibbs Free Energy 0.203822 Eh
Sum of electronic and zero-point Energies -729.211100 Eh
Sum of electronic and thermal Energies -729.197311 Eh
Sum of electronic and thermal Enthalpies -729.196366 Eh
Sum of electronic and thermal Free Energies -729.253021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6491 2.6290 -0.0010 3.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5157 -106.7176 -95.7854 9.8780 -0.0005 0.0006

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