GENERAL INFO

Title: 000178740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -668.750681529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9902 1.4575 0.5693 10.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0035 -78.7070 -73.8504 -19.2807 -2.2760 -4.9849

JOB |

Energies

Energy Value Units
SCF Done: -668.750684178 Eh
Zero-point correction 0.227923 Eh
Thermal correction to Energy 0.242091 Eh
Thermal correction to Enthalpy 0.243035 Eh
Thermal correction to Gibbs Free Energy 0.187717 Eh
Sum of electronic and zero-point Energies -668.522762 Eh
Sum of electronic and thermal Energies -668.508593 Eh
Sum of electronic and thermal Enthalpies -668.507649 Eh
Sum of electronic and thermal Free Energies -668.562968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3423 -1.1365 0.3011 9.4160

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9987 -79.8624 -73.5289 -18.1594 0.8726 5.0808

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