GENERAL INFO

Title: 000297453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O2
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: -422.654889665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0009 1.1042 -0.0501 2.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8522 -56.6146 -53.6062 0.1104 -0.2292 0.4005

JOB |

Energies

Energy Value Units
SCF Done: -422.654884449 Eh
Zero-point correction 0.156617 Eh
Thermal correction to Energy 0.165302 Eh
Thermal correction to Enthalpy 0.166246 Eh
Thermal correction to Gibbs Free Energy 0.122623 Eh
Sum of electronic and zero-point Energies -422.498268 Eh
Sum of electronic and thermal Energies -422.489582 Eh
Sum of electronic and thermal Enthalpies -422.488638 Eh
Sum of electronic and thermal Free Energies -422.532262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9809 -1.1361 0.1024 2.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8660 -56.6214 -53.5597 -0.0509 0.1660 0.0277

Report data Creative Commons License
This HTML file Creative Commons License