GENERAL INFO

Title: 000049308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -763.010921789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1623 -0.6283 -0.0849 1.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7124 -96.4927 -103.8161 -6.6449 -0.9818 0.6910

JOB |

Energies

Energy Value Units
SCF Done: -763.010939492 Eh
Zero-point correction 0.259466 Eh
Thermal correction to Energy 0.276165 Eh
Thermal correction to Enthalpy 0.277109 Eh
Thermal correction to Gibbs Free Energy 0.216065 Eh
Sum of electronic and zero-point Energies -762.751473 Eh
Sum of electronic and thermal Energies -762.734775 Eh
Sum of electronic and thermal Enthalpies -762.733831 Eh
Sum of electronic and thermal Free Energies -762.794874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3243 -0.0388 0.0000 1.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1306 -91.1838 -103.8539 2.2711 0.3394 0.4862

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