GENERAL INFO

Title: 000096940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63869
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: -612.714016565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0057 3.2976 -2.2080 4.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1158 -85.1201 -83.6113 0.5090 4.1942 -5.1397

JOB |

Energies

Energy Value Units
SCF Done: -612.713953655 Eh
Zero-point correction 0.253016 Eh
Thermal correction to Energy 0.266708 Eh
Thermal correction to Enthalpy 0.267652 Eh
Thermal correction to Gibbs Free Energy 0.211351 Eh
Sum of electronic and zero-point Energies -612.460937 Eh
Sum of electronic and thermal Energies -612.447246 Eh
Sum of electronic and thermal Enthalpies -612.446301 Eh
Sum of electronic and thermal Free Energies -612.502603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0678 3.4480 -1.9000 4.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1221 -84.1534 -84.5241 1.1622 4.0831 -5.0498

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