GENERAL INFO

Title: 000291383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181898
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: -574.874742410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2140 -2.4776 -1.2082 3.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6644 -64.9421 -78.7325 6.6899 2.9730 -3.7584

JOB |

Energies

Energy Value Units
SCF Done: -574.874783625 Eh
Zero-point correction 0.180216 Eh
Thermal correction to Energy 0.191091 Eh
Thermal correction to Enthalpy 0.192035 Eh
Thermal correction to Gibbs Free Energy 0.143784 Eh
Sum of electronic and zero-point Energies -574.694568 Eh
Sum of electronic and thermal Energies -574.683693 Eh
Sum of electronic and thermal Enthalpies -574.682749 Eh
Sum of electronic and thermal Free Energies -574.730999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4108 2.3580 -1.2337 3.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2539 -63.8446 -78.4372 5.7143 -3.2450 2.2922

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