GENERAL INFO

Title: 000020787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13615
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: -668.445606720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0354 -2.1750 -2.3773 3.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3436 -85.2553 -81.1082 -4.7963 -2.3692 -3.9837

JOB |

Energies

Energy Value Units
SCF Done: -668.445589990 Eh
Zero-point correction 0.216608 Eh
Thermal correction to Energy 0.230847 Eh
Thermal correction to Enthalpy 0.231791 Eh
Thermal correction to Gibbs Free Energy 0.171603 Eh
Sum of electronic and zero-point Energies -668.228982 Eh
Sum of electronic and thermal Energies -668.214743 Eh
Sum of electronic and thermal Enthalpies -668.213799 Eh
Sum of electronic and thermal Free Energies -668.273987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8199 0.7579 -3.1947 3.3842

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4295 -80.9684 -84.7380 -2.9729 5.5860 3.6773

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