GENERAL INFO

Title: 000140851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 1
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: -612.680817266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9543 -4.0471 -0.7909 5.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3079 -84.7330 -85.3401 11.5199 1.9390 -3.8459

JOB |

Energies

Energy Value Units
SCF Done: -612.680846296 Eh
Zero-point correction 0.251455 Eh
Thermal correction to Energy 0.266568 Eh
Thermal correction to Enthalpy 0.267513 Eh
Thermal correction to Gibbs Free Energy 0.209151 Eh
Sum of electronic and zero-point Energies -612.429391 Eh
Sum of electronic and thermal Energies -612.414278 Eh
Sum of electronic and thermal Enthalpies -612.413334 Eh
Sum of electronic and thermal Free Energies -612.471695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8370 -3.9107 1.6216 5.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7991 -83.7557 -87.3847 -10.5408 3.7640 4.4754

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