GENERAL INFO

Title: 000268439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O
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: -461.651769103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5490 1.5969 0.0477 1.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2407 -59.8656 -68.8970 -2.5667 0.1454 0.0295

JOB |

Energies

Energy Value Units
SCF Done: -461.651772378 Eh
Zero-point correction 0.169491 Eh
Thermal correction to Energy 0.178991 Eh
Thermal correction to Enthalpy 0.179936 Eh
Thermal correction to Gibbs Free Energy 0.133502 Eh
Sum of electronic and zero-point Energies -461.482281 Eh
Sum of electronic and thermal Energies -461.472781 Eh
Sum of electronic and thermal Enthalpies -461.471837 Eh
Sum of electronic and thermal Free Energies -461.518270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5741 -1.5880 0.0503 1.6894

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3585 -59.8733 -68.8966 -2.7040 -0.1628 -0.0329

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