GENERAL INFO

Title: 000129498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2
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: -554.012942477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1912 0.5643 0.4120 1.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5330 -71.9984 -70.1726 -4.3557 -1.7890 -0.1007

JOB |

Energies

Energy Value Units
SCF Done: -554.012959958 Eh
Zero-point correction 0.184377 Eh
Thermal correction to Energy 0.194737 Eh
Thermal correction to Enthalpy 0.195681 Eh
Thermal correction to Gibbs Free Energy 0.148346 Eh
Sum of electronic and zero-point Energies -553.828583 Eh
Sum of electronic and thermal Energies -553.818223 Eh
Sum of electronic and thermal Enthalpies -553.817279 Eh
Sum of electronic and thermal Free Energies -553.864614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1921 0.4224 -0.5558 1.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6743 -71.8899 -70.2871 3.5561 -2.9392 0.5272

Report data Creative Commons License
This HTML file Creative Commons License