GENERAL INFO

Title: 000007476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2
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: -498.751105290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4407 1.2312 0.0002 3.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8493 -62.2412 -67.1025 -16.4263 0.0059 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -498.751078072 Eh
Zero-point correction 0.166659 Eh
Thermal correction to Energy 0.177300 Eh
Thermal correction to Enthalpy 0.178245 Eh
Thermal correction to Gibbs Free Energy 0.130252 Eh
Sum of electronic and zero-point Energies -498.584419 Eh
Sum of electronic and thermal Energies -498.573778 Eh
Sum of electronic and thermal Enthalpies -498.572833 Eh
Sum of electronic and thermal Free Energies -498.620827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3968 1.3479 0.0002 3.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8891 -63.3199 -67.1024 -16.3207 0.0066 0.0006

Report data Creative Commons License
This HTML file Creative Commons License