GENERAL INFO

Title: 000210188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -727.463225535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3517 -0.1647 1.8675 11.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
4.8037 -77.1765 -90.1029 14.1901 5.4674 0.8362

JOB |

Energies

Energy Value Units
SCF Done: -727.463183456 Eh
Zero-point correction 0.299035 Eh
Thermal correction to Energy 0.315706 Eh
Thermal correction to Enthalpy 0.316650 Eh
Thermal correction to Gibbs Free Energy 0.255029 Eh
Sum of electronic and zero-point Energies -727.164148 Eh
Sum of electronic and thermal Energies -727.147478 Eh
Sum of electronic and thermal Enthalpies -727.146534 Eh
Sum of electronic and thermal Free Energies -727.208155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6682 -1.1053 2.1755 9.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.1661 -79.4559 -89.7175 5.9979 1.4234 -1.6432

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