GENERAL INFO

Title: 000152655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98619
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: -593.264628904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1400 -0.5981 1.0793 1.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4146 -67.5409 -78.5477 -1.8936 -6.8306 0.8347

JOB |

Energies

Energy Value Units
SCF Done: -593.264659215 Eh
Zero-point correction 0.212178 Eh
Thermal correction to Energy 0.223984 Eh
Thermal correction to Enthalpy 0.224928 Eh
Thermal correction to Gibbs Free Energy 0.173828 Eh
Sum of electronic and zero-point Energies -593.052481 Eh
Sum of electronic and thermal Energies -593.040676 Eh
Sum of electronic and thermal Enthalpies -593.039731 Eh
Sum of electronic and thermal Free Energies -593.090832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0866 -0.4148 -1.1669 1.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0976 -67.4440 -78.9108 2.6007 -6.4051 0.8679

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