GENERAL INFO

Title: 000121185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -863.500018187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1121 -1.4543 2.7493 4.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0828 -108.4144 -121.7423 -7.0316 3.1219 7.1078

JOB |

Energies

Energy Value Units
SCF Done: -863.499916851 Eh
Zero-point correction 0.333647 Eh
Thermal correction to Energy 0.352378 Eh
Thermal correction to Enthalpy 0.353322 Eh
Thermal correction to Gibbs Free Energy 0.287048 Eh
Sum of electronic and zero-point Energies -863.166270 Eh
Sum of electronic and thermal Energies -863.147539 Eh
Sum of electronic and thermal Enthalpies -863.146595 Eh
Sum of electronic and thermal Free Energies -863.212869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1675 -2.0512 -2.2632 4.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8169 -112.2222 -118.3385 7.2870 1.1184 -9.7130

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