GENERAL INFO

Title: 000008431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8714
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: -534.417068131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1428 2.5063 -0.7242 2.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0388 -70.3393 -66.2543 -3.2572 -3.2740 -1.4420

JOB |

Energies

Energy Value Units
SCF Done: -534.417067337 Eh
Zero-point correction 0.213615 Eh
Thermal correction to Energy 0.225168 Eh
Thermal correction to Enthalpy 0.226112 Eh
Thermal correction to Gibbs Free Energy 0.175423 Eh
Sum of electronic and zero-point Energies -534.203452 Eh
Sum of electronic and thermal Energies -534.191900 Eh
Sum of electronic and thermal Enthalpies -534.190955 Eh
Sum of electronic and thermal Free Energies -534.241644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0817 -2.5475 -0.6723 2.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8086 -70.5885 -66.3291 -2.7622 3.2963 1.5815

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