GENERAL INFO

Title: 000081390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -535.339277280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7493 -3.2179 3.5701 5.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9973 -74.1910 -76.0836 5.8466 6.1373 2.4132

JOB |

Energies

Energy Value Units
SCF Done: -535.339313370 Eh
Zero-point correction 0.218638 Eh
Thermal correction to Energy 0.231215 Eh
Thermal correction to Enthalpy 0.232159 Eh
Thermal correction to Gibbs Free Energy 0.177714 Eh
Sum of electronic and zero-point Energies -535.120675 Eh
Sum of electronic and thermal Energies -535.108099 Eh
Sum of electronic and thermal Enthalpies -535.107154 Eh
Sum of electronic and thermal Free Energies -535.161600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5936 -4.8599 -0.0773 5.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2031 -77.5949 -73.4234 0.1988 7.8522 0.3275

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