GENERAL INFO

Title: 000157875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94811
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: -668.424510885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6981 0.2322 1.5454 1.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6138 -83.2389 -84.9415 15.7343 -2.0778 4.9679

JOB |

Energies

Energy Value Units
SCF Done: -668.424540537 Eh
Zero-point correction 0.216730 Eh
Thermal correction to Energy 0.229764 Eh
Thermal correction to Enthalpy 0.230708 Eh
Thermal correction to Gibbs Free Energy 0.178234 Eh
Sum of electronic and zero-point Energies -668.207811 Eh
Sum of electronic and thermal Energies -668.194777 Eh
Sum of electronic and thermal Enthalpies -668.193833 Eh
Sum of electronic and thermal Free Energies -668.246306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7156 0.2304 -1.5375 1.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5916 -82.1740 -85.1624 -15.9751 -2.2256 -5.0283

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