GENERAL INFO

Title: 000068309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43596
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: -668.439677104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1735 -1.1963 -0.1729 1.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1298 -77.1052 -85.1811 -7.2694 5.8228 0.2149

JOB |

Energies

Energy Value Units
SCF Done: -668.439639354 Eh
Zero-point correction 0.215448 Eh
Thermal correction to Energy 0.229754 Eh
Thermal correction to Enthalpy 0.230699 Eh
Thermal correction to Gibbs Free Energy 0.172547 Eh
Sum of electronic and zero-point Energies -668.224191 Eh
Sum of electronic and thermal Energies -668.209885 Eh
Sum of electronic and thermal Enthalpies -668.208941 Eh
Sum of electronic and thermal Free Energies -668.267092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1372 1.1924 0.3503 1.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6400 -78.0006 -85.0526 8.1353 -4.2479 1.7646

Report data Creative Commons License
This HTML file Creative Commons License