GENERAL INFO

Title: 000244179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O2
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: -421.427125380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0485 -2.3445 0.0003 2.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3693 -53.0383 -53.8727 -4.9121 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -421.427132030 Eh
Zero-point correction 0.132179 Eh
Thermal correction to Energy 0.140940 Eh
Thermal correction to Enthalpy 0.141884 Eh
Thermal correction to Gibbs Free Energy 0.098157 Eh
Sum of electronic and zero-point Energies -421.294953 Eh
Sum of electronic and thermal Energies -421.286192 Eh
Sum of electronic and thermal Enthalpies -421.285248 Eh
Sum of electronic and thermal Free Energies -421.328975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0086 -2.3620 -0.0003 2.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9552 -53.4044 -53.8728 4.4784 0.0005 -0.0002

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