GENERAL INFO

Title: 000027049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -593.320291155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3642 -0.9206 0.5725 1.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8666 -73.9586 -80.1317 1.8576 3.4608 0.5053

JOB |

Energies

Energy Value Units
SCF Done: -593.320279076 Eh
Zero-point correction 0.212092 Eh
Thermal correction to Energy 0.225285 Eh
Thermal correction to Enthalpy 0.226229 Eh
Thermal correction to Gibbs Free Energy 0.170133 Eh
Sum of electronic and zero-point Energies -593.108187 Eh
Sum of electronic and thermal Energies -593.094994 Eh
Sum of electronic and thermal Enthalpies -593.094050 Eh
Sum of electronic and thermal Free Energies -593.150146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3744 -0.8960 0.5870 1.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5778 -73.9093 -80.2118 2.0054 3.2293 0.3394

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