GENERAL INFO

Title: 000102467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -535.593145520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9053 -1.7763 -1.0264 2.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9287 -57.0206 -70.0133 -3.7990 7.0463 -2.7107

JOB |

Energies

Energy Value Units
SCF Done: -535.593158307 Eh
Zero-point correction 0.232104 Eh
Thermal correction to Energy 0.246658 Eh
Thermal correction to Enthalpy 0.247602 Eh
Thermal correction to Gibbs Free Energy 0.189056 Eh
Sum of electronic and zero-point Energies -535.361054 Eh
Sum of electronic and thermal Energies -535.346500 Eh
Sum of electronic and thermal Enthalpies -535.345556 Eh
Sum of electronic and thermal Free Energies -535.404103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8644 -1.7170 -1.1547 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4600 -56.9762 -70.5167 -4.5848 6.7970 -1.4855

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