GENERAL INFO

Title: 000116240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 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: -519.323677154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3183 2.2116 0.1821 2.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8817 -67.9839 -74.4468 -7.6953 -0.7867 0.4629

JOB |

Energies

Energy Value Units
SCF Done: -519.323707518 Eh
Zero-point correction 0.230839 Eh
Thermal correction to Energy 0.243497 Eh
Thermal correction to Enthalpy 0.244442 Eh
Thermal correction to Gibbs Free Energy 0.190710 Eh
Sum of electronic and zero-point Energies -519.092868 Eh
Sum of electronic and thermal Energies -519.080210 Eh
Sum of electronic and thermal Enthalpies -519.079266 Eh
Sum of electronic and thermal Free Energies -519.132998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3407 2.2158 -0.0035 2.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8800 -68.1794 -74.4795 -7.3226 -0.1567 0.0373

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