GENERAL INFO

Title: 000086578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -534.433484818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8690 0.6600 -0.2707 3.9343

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1650 -58.0774 -63.1401 3.4654 2.9123 -6.2687

JOB |

Energies

Energy Value Units
SCF Done: -534.433412086 Eh
Zero-point correction 0.212169 Eh
Thermal correction to Energy 0.224140 Eh
Thermal correction to Enthalpy 0.225084 Eh
Thermal correction to Gibbs Free Energy 0.175136 Eh
Sum of electronic and zero-point Energies -534.221243 Eh
Sum of electronic and thermal Energies -534.209272 Eh
Sum of electronic and thermal Enthalpies -534.208328 Eh
Sum of electronic and thermal Free Energies -534.258276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9153 0.0365 0.3833 3.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2308 -57.8646 -62.7120 0.3695 3.1623 5.8541

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