GENERAL INFO

Title: 000269548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O2
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: -498.731526773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9739 -2.7016 0.5037 4.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7829 -54.1296 -66.9081 -3.2799 5.8885 3.0262

JOB |

Energies

Energy Value Units
SCF Done: -498.731496392 Eh
Zero-point correction 0.166358 Eh
Thermal correction to Energy 0.177018 Eh
Thermal correction to Enthalpy 0.177962 Eh
Thermal correction to Gibbs Free Energy 0.129070 Eh
Sum of electronic and zero-point Energies -498.565139 Eh
Sum of electronic and thermal Energies -498.554479 Eh
Sum of electronic and thermal Enthalpies -498.553535 Eh
Sum of electronic and thermal Free Energies -498.602426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4352 1.8317 0.5642 4.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9958 -53.5222 -67.0320 1.3572 -6.3371 -1.4974

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