GENERAL INFO

Title: 000180348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -941.077906799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3016 -1.5114 0.8964 1.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2691 -118.1673 -116.0402 9.9107 1.7851 -0.6791

JOB |

Energies

Energy Value Units
SCF Done: -941.077809203 Eh
Zero-point correction 0.383501 Eh
Thermal correction to Energy 0.404775 Eh
Thermal correction to Enthalpy 0.405719 Eh
Thermal correction to Gibbs Free Energy 0.334106 Eh
Sum of electronic and zero-point Energies -940.694308 Eh
Sum of electronic and thermal Energies -940.673034 Eh
Sum of electronic and thermal Enthalpies -940.672090 Eh
Sum of electronic and thermal Free Energies -940.743703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3429 1.5553 -0.8007 1.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9198 -118.5601 -116.0430 -9.8912 -2.2966 -0.7948

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