GENERAL INFO

Title: 000085851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 3
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: -668.452786302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8285 -1.4792 0.8216 4.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8631 -99.5486 -78.8111 7.6010 -1.7517 4.5006

JOB |

Energies

Energy Value Units
SCF Done: -668.452742990 Eh
Zero-point correction 0.218671 Eh
Thermal correction to Energy 0.231307 Eh
Thermal correction to Enthalpy 0.232251 Eh
Thermal correction to Gibbs Free Energy 0.178719 Eh
Sum of electronic and zero-point Energies -668.234072 Eh
Sum of electronic and thermal Energies -668.221436 Eh
Sum of electronic and thermal Enthalpies -668.220492 Eh
Sum of electronic and thermal Free Energies -668.274024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0159 0.8023 -0.8645 4.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2726 -96.6586 -78.5783 -9.8435 2.1224 3.6936

Report data Creative Commons License
This HTML file Creative Commons License