GENERAL INFO

Title: 000027153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -861.472522256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1971 0.2083 -0.4673 1.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4893 -85.1997 -108.8126 11.6309 7.4394 0.1267

JOB |

Energies

Energy Value Units
SCF Done: -861.472542254 Eh
Zero-point correction 0.303216 Eh
Thermal correction to Energy 0.321584 Eh
Thermal correction to Enthalpy 0.322528 Eh
Thermal correction to Gibbs Free Energy 0.253914 Eh
Sum of electronic and zero-point Energies -861.169327 Eh
Sum of electronic and thermal Energies -861.150958 Eh
Sum of electronic and thermal Enthalpies -861.150014 Eh
Sum of electronic and thermal Free Energies -861.218629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3631 -0.2416 -0.9849 1.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4247 -86.2877 -108.8988 9.2908 6.4219 0.1614

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