GENERAL INFO

Title: 000039390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26321
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: -422.390725881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9047 -0.0319 0.0951 3.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2014 -48.3321 -62.7971 0.4594 -0.1562 -0.8166

JOB |

Energies

Energy Value Units
SCF Done: -422.390723885 Eh
Zero-point correction 0.139895 Eh
Thermal correction to Energy 0.148741 Eh
Thermal correction to Enthalpy 0.149685 Eh
Thermal correction to Gibbs Free Energy 0.105626 Eh
Sum of electronic and zero-point Energies -422.250829 Eh
Sum of electronic and thermal Energies -422.241983 Eh
Sum of electronic and thermal Enthalpies -422.241039 Eh
Sum of electronic and thermal Free Energies -422.285098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9060 0.0216 0.0027 3.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2372 -48.2823 -62.8405 -0.3240 -0.0118 -0.0062

Report data Creative Commons License
This HTML file Creative Commons License