GENERAL INFO

Title: 000147354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 3
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: -862.265153650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2683 2.8881 -0.0463 3.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7066 -116.6260 -113.4603 5.2850 3.4088 -0.6396

JOB |

Energies

Energy Value Units
SCF Done: -862.265150857 Eh
Zero-point correction 0.313603 Eh
Thermal correction to Energy 0.331101 Eh
Thermal correction to Enthalpy 0.332045 Eh
Thermal correction to Gibbs Free Energy 0.265737 Eh
Sum of electronic and zero-point Energies -861.951548 Eh
Sum of electronic and thermal Energies -861.934050 Eh
Sum of electronic and thermal Enthalpies -861.933106 Eh
Sum of electronic and thermal Free Energies -861.999413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2809 -2.8818 -0.0787 3.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2300 -116.9334 -113.5248 5.5421 -3.1637 0.6695

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