GENERAL INFO

Title: 000009661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5876
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: -594.451734677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1586 0.1161 -2.1134 2.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9871 -75.5484 -72.6802 -1.5966 -7.2717 8.2128

JOB |

Energies

Energy Value Units
SCF Done: -594.451741410 Eh
Zero-point correction 0.233984 Eh
Thermal correction to Energy 0.247392 Eh
Thermal correction to Enthalpy 0.248337 Eh
Thermal correction to Gibbs Free Energy 0.194428 Eh
Sum of electronic and zero-point Energies -594.217758 Eh
Sum of electronic and thermal Energies -594.204349 Eh
Sum of electronic and thermal Enthalpies -594.203405 Eh
Sum of electronic and thermal Free Energies -594.257313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1297 0.1574 -2.1262 2.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6685 -74.3605 -74.4148 -2.6002 7.8233 -7.6688

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