GENERAL INFO

Title: 000083615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -538.034542548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1456 -0.4095 -1.1662 1.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0367 -65.3237 -76.5202 -0.1474 -2.2419 -0.6264

JOB |

Energies

Energy Value Units
SCF Done: -538.034561182 Eh
Zero-point correction 0.194034 Eh
Thermal correction to Energy 0.205502 Eh
Thermal correction to Enthalpy 0.206446 Eh
Thermal correction to Gibbs Free Energy 0.155291 Eh
Sum of electronic and zero-point Energies -537.840527 Eh
Sum of electronic and thermal Energies -537.829059 Eh
Sum of electronic and thermal Enthalpies -537.828115 Eh
Sum of electronic and thermal Free Energies -537.879270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1171 -0.5445 -1.1128 1.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0956 -65.5077 -76.3030 -0.6463 -2.1147 -1.6803

Report data Creative Commons License
This HTML file Creative Commons License