GENERAL INFO

Title: 000284066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O2
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: -728.306119544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3002 -2.1966 0.3582 2.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6958 -90.5356 -100.7966 -9.4408 0.5479 3.1422

JOB |

Energies

Energy Value Units
SCF Done: -728.306127225 Eh
Zero-point correction 0.226451 Eh
Thermal correction to Energy 0.239695 Eh
Thermal correction to Enthalpy 0.240639 Eh
Thermal correction to Gibbs Free Energy 0.186772 Eh
Sum of electronic and zero-point Energies -728.079677 Eh
Sum of electronic and thermal Energies -728.066432 Eh
Sum of electronic and thermal Enthalpies -728.065488 Eh
Sum of electronic and thermal Free Energies -728.119355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2822 2.1899 0.4097 2.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5175 -90.4097 -100.9667 -9.2539 -0.6581 -3.0145

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