GENERAL INFO

Title: 000287159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O2
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: -536.787997525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1925 -1.2137 -1.3945 1.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7803 -66.0224 -73.0192 -1.2149 -3.2565 -2.5963

JOB |

Energies

Energy Value Units
SCF Done: -536.788059178 Eh
Zero-point correction 0.172490 Eh
Thermal correction to Energy 0.183439 Eh
Thermal correction to Enthalpy 0.184383 Eh
Thermal correction to Gibbs Free Energy 0.133865 Eh
Sum of electronic and zero-point Energies -536.615569 Eh
Sum of electronic and thermal Energies -536.604620 Eh
Sum of electronic and thermal Enthalpies -536.603676 Eh
Sum of electronic and thermal Free Energies -536.654194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3657 1.4779 1.0662 1.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1641 -66.7678 -71.6532 2.7032 2.8135 -3.5853

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