GENERAL INFO

Title: 000285439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10O2
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: -574.761487300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8616 -0.0316 0.0601 1.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2278 -72.2509 -74.6629 2.5433 0.3321 -0.1811

JOB |

Energies

Energy Value Units
SCF Done: -574.761518338 Eh
Zero-point correction 0.177067 Eh
Thermal correction to Energy 0.188704 Eh
Thermal correction to Enthalpy 0.189648 Eh
Thermal correction to Gibbs Free Energy 0.137881 Eh
Sum of electronic and zero-point Energies -574.584452 Eh
Sum of electronic and thermal Energies -574.572814 Eh
Sum of electronic and thermal Enthalpies -574.571870 Eh
Sum of electronic and thermal Free Energies -574.623638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8503 0.2132 -0.0132 1.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9049 -72.5189 -74.6951 0.8503 -0.0272 -0.0420

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