GENERAL INFO

Title: 000055175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 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: -995.127643290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3181 -2.1057 -1.0288 3.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5880 -116.5066 -134.9716 -9.4402 8.0442 1.3895

JOB |

Energies

Energy Value Units
SCF Done: -995.127562688 Eh
Zero-point correction 0.375723 Eh
Thermal correction to Energy 0.398428 Eh
Thermal correction to Enthalpy 0.399372 Eh
Thermal correction to Gibbs Free Energy 0.319968 Eh
Sum of electronic and zero-point Energies -994.751839 Eh
Sum of electronic and thermal Energies -994.729134 Eh
Sum of electronic and thermal Enthalpies -994.728190 Eh
Sum of electronic and thermal Free Energies -994.807595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8566 -1.4509 -0.7752 3.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2846 -113.5427 -136.6006 -9.3032 4.5182 3.8119

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