GENERAL INFO

Title: 000130093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -689.924428119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0007 2.0269 3.0941 3.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3016 -86.5066 -97.7562 -7.0765 -11.6729 -3.0311

JOB |

Energies

Energy Value Units
SCF Done: -689.924410257 Eh
Zero-point correction 0.288999 Eh
Thermal correction to Energy 0.303357 Eh
Thermal correction to Enthalpy 0.304301 Eh
Thermal correction to Gibbs Free Energy 0.248338 Eh
Sum of electronic and zero-point Energies -689.635411 Eh
Sum of electronic and thermal Energies -689.621053 Eh
Sum of electronic and thermal Enthalpies -689.620109 Eh
Sum of electronic and thermal Free Energies -689.676073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9006 2.0534 3.1073 3.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3861 -86.6861 -98.2966 -7.1135 -11.3222 -3.3633

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