GENERAL INFO

Title: 000278528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N
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: -403.655557440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6309 2.7302 -2.6857 3.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7585 -67.7539 -62.1875 1.8536 0.3683 6.1751

JOB |

Energies

Energy Value Units
SCF Done: -403.655554394 Eh
Zero-point correction 0.170305 Eh
Thermal correction to Energy 0.181802 Eh
Thermal correction to Enthalpy 0.182747 Eh
Thermal correction to Gibbs Free Energy 0.131064 Eh
Sum of electronic and zero-point Energies -403.485250 Eh
Sum of electronic and thermal Energies -403.473752 Eh
Sum of electronic and thermal Enthalpies -403.472808 Eh
Sum of electronic and thermal Free Energies -403.524490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7910 -3.3851 1.7261 3.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8422 -70.1287 -58.8791 -2.1022 -0.8531 3.0391

Report data Creative Commons License
This HTML file Creative Commons License