GENERAL INFO

Title: 000193868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115744
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: -594.486907076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6799 -0.1032 0.1788 2.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4237 -78.6858 -76.4995 8.3403 -5.9782 -3.0218

JOB |

Energies

Energy Value Units
SCF Done: -594.486900882 Eh
Zero-point correction 0.233296 Eh
Thermal correction to Energy 0.247411 Eh
Thermal correction to Enthalpy 0.248355 Eh
Thermal correction to Gibbs Free Energy 0.192330 Eh
Sum of electronic and zero-point Energies -594.253605 Eh
Sum of electronic and thermal Energies -594.239490 Eh
Sum of electronic and thermal Enthalpies -594.238546 Eh
Sum of electronic and thermal Free Energies -594.294571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6750 -0.1891 0.1789 2.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3766 -77.5881 -80.1051 7.9734 1.2678 2.1435

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