GENERAL INFO

Title: 000117841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 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: -594.457780769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3523 0.5219 1.6544 1.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1668 -97.5525 -66.4286 -0.6243 2.7691 4.3474

JOB |

Energies

Energy Value Units
SCF Done: -594.457722072 Eh
Zero-point correction 0.234181 Eh
Thermal correction to Energy 0.248101 Eh
Thermal correction to Enthalpy 0.249045 Eh
Thermal correction to Gibbs Free Energy 0.191725 Eh
Sum of electronic and zero-point Energies -594.223541 Eh
Sum of electronic and thermal Energies -594.209621 Eh
Sum of electronic and thermal Enthalpies -594.208677 Eh
Sum of electronic and thermal Free Energies -594.265997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0230 -0.6302 1.6542 1.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7127 -98.1829 -66.4713 -0.1072 -0.0404 -4.9191

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