GENERAL INFO

Title: 000006735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 1
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: -422.430044330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4514 3.1955 0.0000 4.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9674 -55.9772 -59.7258 -8.6918 -0.0005 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -422.430053757 Eh
Zero-point correction 0.142636 Eh
Thermal correction to Energy 0.150387 Eh
Thermal correction to Enthalpy 0.151331 Eh
Thermal correction to Gibbs Free Energy 0.109804 Eh
Sum of electronic and zero-point Energies -422.287418 Eh
Sum of electronic and thermal Energies -422.279667 Eh
Sum of electronic and thermal Enthalpies -422.278722 Eh
Sum of electronic and thermal Free Energies -422.320249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3755 3.2524 0.0000 4.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3209 -56.5498 -59.7260 -8.6031 -0.0008 -0.0009

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