GENERAL INFO

Title: 000140945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10
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: -272.290396778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2380 0.4346 0.2788 0.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2868 -43.3171 -42.9339 0.2232 0.6537 -1.4205

JOB |

Energies

Energy Value Units
SCF Done: -272.290401946 Eh
Zero-point correction 0.148460 Eh
Thermal correction to Energy 0.154499 Eh
Thermal correction to Enthalpy 0.155443 Eh
Thermal correction to Gibbs Free Energy 0.118892 Eh
Sum of electronic and zero-point Energies -272.141942 Eh
Sum of electronic and thermal Energies -272.135903 Eh
Sum of electronic and thermal Enthalpies -272.134958 Eh
Sum of electronic and thermal Free Energies -272.171510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2331 -0.4336 0.2844 0.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2754 -43.3159 -42.9678 0.2002 -0.6342 1.4359

Report data Creative Commons License
This HTML file Creative Commons License