GENERAL INFO

Title: 000103000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -439.554755052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1312 2.5136 -0.8823 2.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5615 -55.5162 -63.2742 5.1215 -1.9056 4.6387

JOB |

Energies

Energy Value Units
SCF Done: -439.554745246 Eh
Zero-point correction 0.150428 Eh
Thermal correction to Energy 0.159360 Eh
Thermal correction to Enthalpy 0.160304 Eh
Thermal correction to Gibbs Free Energy 0.116066 Eh
Sum of electronic and zero-point Energies -439.404317 Eh
Sum of electronic and thermal Energies -439.395385 Eh
Sum of electronic and thermal Enthalpies -439.394441 Eh
Sum of electronic and thermal Free Energies -439.438679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2697 2.0213 -1.7190 2.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1103 -53.4238 -64.6450 3.9992 -4.2400 0.4136

Report data Creative Commons License
This HTML file Creative Commons License