GENERAL INFO

Title: 000000873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 3
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: -573.922419795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0504 -0.9681 1.7387 2.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4400 -60.1267 -77.3908 3.0082 3.2777 -2.2872

JOB |

Energies

Energy Value Units
SCF Done: -573.922470764 Eh
Zero-point correction 0.171564 Eh
Thermal correction to Energy 0.182965 Eh
Thermal correction to Enthalpy 0.183909 Eh
Thermal correction to Gibbs Free Energy 0.132609 Eh
Sum of electronic and zero-point Energies -573.750907 Eh
Sum of electronic and thermal Energies -573.739506 Eh
Sum of electronic and thermal Enthalpies -573.738562 Eh
Sum of electronic and thermal Free Energies -573.789862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0098 1.4288 1.4436 2.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1305 -59.9667 -77.4758 2.1679 -3.7830 -2.2031

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