GENERAL INFO

Title: 000180353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 4
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: -939.840795428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3918 3.7101 1.0817 4.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8778 -133.5945 -117.7632 19.0618 0.3478 0.3833

JOB |

Energies

Energy Value Units
SCF Done: -939.840816768 Eh
Zero-point correction 0.360467 Eh
Thermal correction to Energy 0.381148 Eh
Thermal correction to Enthalpy 0.382093 Eh
Thermal correction to Gibbs Free Energy 0.311295 Eh
Sum of electronic and zero-point Energies -939.480350 Eh
Sum of electronic and thermal Energies -939.459668 Eh
Sum of electronic and thermal Enthalpies -939.458724 Eh
Sum of electronic and thermal Free Energies -939.529522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9900 -2.5308 -1.2352 4.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1828 -145.2852 -117.5984 -0.9216 -1.8095 1.5827

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