GENERAL INFO

Title: 000221169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2
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: -537.981628735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5862 1.6248 3.5075 4.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8421 -67.5763 -75.2098 4.6120 -7.4427 3.2262

JOB |

Energies

Energy Value Units
SCF Done: -537.981620883 Eh
Zero-point correction 0.193913 Eh
Thermal correction to Energy 0.206109 Eh
Thermal correction to Enthalpy 0.207053 Eh
Thermal correction to Gibbs Free Energy 0.153837 Eh
Sum of electronic and zero-point Energies -537.787708 Eh
Sum of electronic and thermal Energies -537.775512 Eh
Sum of electronic and thermal Enthalpies -537.774568 Eh
Sum of electronic and thermal Free Energies -537.827784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7476 3.7480 -0.1737 4.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5055 -70.6973 -72.4746 3.8833 -7.7743 5.3624

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