GENERAL INFO

Title: 000070556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 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: -744.075690540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1158 2.1526 -0.0001 3.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9057 -86.3760 -102.1221 -1.7319 -0.0028 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -744.075656008 Eh
Zero-point correction 0.284705 Eh
Thermal correction to Energy 0.299255 Eh
Thermal correction to Enthalpy 0.300200 Eh
Thermal correction to Gibbs Free Energy 0.243532 Eh
Sum of electronic and zero-point Energies -743.790951 Eh
Sum of electronic and thermal Energies -743.776401 Eh
Sum of electronic and thermal Enthalpies -743.775456 Eh
Sum of electronic and thermal Free Energies -743.832124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2111 2.0070 0.0001 3.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4079 -86.2632 -102.1214 -0.0694 -0.0016 -0.0010

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