GENERAL INFO

Title: 000011908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 1
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: -401.541772894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8109 -1.0774 0.6313 1.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9855 -46.8511 -57.2447 -0.4336 3.7288 2.9120

JOB |

Energies

Energy Value Units
SCF Done: -401.541778418 Eh
Zero-point correction 0.145473 Eh
Thermal correction to Energy 0.154101 Eh
Thermal correction to Enthalpy 0.155045 Eh
Thermal correction to Gibbs Free Energy 0.112407 Eh
Sum of electronic and zero-point Energies -401.396306 Eh
Sum of electronic and thermal Energies -401.387678 Eh
Sum of electronic and thermal Enthalpies -401.386733 Eh
Sum of electronic and thermal Free Energies -401.429372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8172 1.0806 0.6174 1.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0098 -46.9753 -57.4722 -0.1782 -3.4217 -2.9362

Report data Creative Commons License
This HTML file Creative Commons License