GENERAL INFO

Title: 000197291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -787.144216270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0017 -1.7991 -1.4189 3.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0268 -97.6084 -104.9386 -12.9942 -7.8367 0.0206

JOB |

Energies

Energy Value Units
SCF Done: -787.144254076 Eh
Zero-point correction 0.308254 Eh
Thermal correction to Energy 0.325646 Eh
Thermal correction to Enthalpy 0.326590 Eh
Thermal correction to Gibbs Free Energy 0.262280 Eh
Sum of electronic and zero-point Energies -786.836000 Eh
Sum of electronic and thermal Energies -786.818608 Eh
Sum of electronic and thermal Enthalpies -786.817664 Eh
Sum of electronic and thermal Free Energies -786.881974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9373 -1.3302 1.9321 3.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9227 -98.8331 -104.6431 10.2380 -11.2071 -1.6810

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