GENERAL INFO

Title: 000108499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -610.401447546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8180 -4.4764 1.0819 9.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2827 -77.3206 -76.3252 11.2590 -4.3875 1.9813

JOB |

Energies

Energy Value Units
SCF Done: -610.401407665 Eh
Zero-point correction 0.223167 Eh
Thermal correction to Energy 0.235923 Eh
Thermal correction to Enthalpy 0.236867 Eh
Thermal correction to Gibbs Free Energy 0.182523 Eh
Sum of electronic and zero-point Energies -610.178241 Eh
Sum of electronic and thermal Energies -610.165485 Eh
Sum of electronic and thermal Enthalpies -610.164541 Eh
Sum of electronic and thermal Free Energies -610.218884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9803 4.2509 -0.7585 9.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8742 -77.1287 -75.4059 10.9600 -0.9551 -0.2905

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