GENERAL INFO

Title: 000137313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.798053788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1623 -0.2588 4.1039 5.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2059 -87.5317 -89.6968 8.0938 -14.2162 2.0433

JOB |

Energies

Energy Value Units
SCF Done: -671.798119850 Eh
Zero-point correction 0.268042 Eh
Thermal correction to Energy 0.283977 Eh
Thermal correction to Enthalpy 0.284921 Eh
Thermal correction to Gibbs Free Energy 0.221559 Eh
Sum of electronic and zero-point Energies -671.530078 Eh
Sum of electronic and thermal Energies -671.514143 Eh
Sum of electronic and thermal Enthalpies -671.513199 Eh
Sum of electronic and thermal Free Energies -671.576560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2940 2.7960 2.8240 5.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1381 -86.8497 -89.4093 -4.9699 -15.3471 -1.3578

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