GENERAL INFO

Title: 000261900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O3
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: -535.844272096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7410 -1.3897 0.0001 1.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0777 -63.1843 -65.3424 -1.7412 0.0012 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -535.844269952 Eh
Zero-point correction 0.164235 Eh
Thermal correction to Energy 0.174079 Eh
Thermal correction to Enthalpy 0.175024 Eh
Thermal correction to Gibbs Free Energy 0.128537 Eh
Sum of electronic and zero-point Energies -535.680035 Eh
Sum of electronic and thermal Energies -535.670191 Eh
Sum of electronic and thermal Enthalpies -535.669246 Eh
Sum of electronic and thermal Free Energies -535.715733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7901 -1.3624 0.0001 1.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1257 -63.2316 -65.3423 -1.3296 0.0013 0.0003

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