GENERAL INFO

Title: 000067798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -421.225249463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5829 2.9380 0.0534 3.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0669 -56.8910 -54.6823 -19.3607 0.1203 0.0564

JOB |

Energies

Energy Value Units
SCF Done: -421.225249552 Eh
Zero-point correction 0.201392 Eh
Thermal correction to Energy 0.212108 Eh
Thermal correction to Enthalpy 0.213052 Eh
Thermal correction to Gibbs Free Energy 0.164425 Eh
Sum of electronic and zero-point Energies -421.023858 Eh
Sum of electronic and thermal Energies -421.013142 Eh
Sum of electronic and thermal Enthalpies -421.012197 Eh
Sum of electronic and thermal Free Energies -421.060824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6609 -2.8942 -0.0709 3.3377

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8275 -58.0481 -54.6821 19.5335 -0.0014 0.0288

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