GENERAL INFO

Title: 000030067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -785.947266306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3229 0.2183 -0.0010 2.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3952 -100.4582 -108.5219 -2.9299 -0.0048 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -785.947230978 Eh
Zero-point correction 0.283410 Eh
Thermal correction to Energy 0.298961 Eh
Thermal correction to Enthalpy 0.299905 Eh
Thermal correction to Gibbs Free Energy 0.241526 Eh
Sum of electronic and zero-point Energies -785.663820 Eh
Sum of electronic and thermal Energies -785.648270 Eh
Sum of electronic and thermal Enthalpies -785.647326 Eh
Sum of electronic and thermal Free Energies -785.705705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3299 0.1220 0.0010 2.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5199 -100.1963 -108.5213 2.7852 -0.0047 -0.0010

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