GENERAL INFO

Title: 000110920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -691.131412754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3837 0.1305 -0.9228 2.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4261 -89.2765 -95.1625 -3.0538 3.3509 5.1430

JOB |

Energies

Energy Value Units
SCF Done: -691.131342943 Eh
Zero-point correction 0.310250 Eh
Thermal correction to Energy 0.325867 Eh
Thermal correction to Enthalpy 0.326811 Eh
Thermal correction to Gibbs Free Energy 0.265284 Eh
Sum of electronic and zero-point Energies -690.821093 Eh
Sum of electronic and thermal Energies -690.805476 Eh
Sum of electronic and thermal Enthalpies -690.804532 Eh
Sum of electronic and thermal Free Energies -690.866059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3948 0.2110 -0.8781 2.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8209 -86.6644 -97.8505 -1.8772 -4.1808 -1.9288

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