GENERAL INFO

Title: 000056694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 3 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: -937.135612087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9215 7.2874 5.9968 9.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0024 -121.5649 -126.0879 -0.0916 4.9022 -7.0200

JOB |

Energies

Energy Value Units
SCF Done: -937.135571647 Eh
Zero-point correction 0.378750 Eh
Thermal correction to Energy 0.402300 Eh
Thermal correction to Enthalpy 0.403245 Eh
Thermal correction to Gibbs Free Energy 0.324697 Eh
Sum of electronic and zero-point Energies -936.756821 Eh
Sum of electronic and thermal Energies -936.733271 Eh
Sum of electronic and thermal Enthalpies -936.732327 Eh
Sum of electronic and thermal Free Energies -936.810874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7459 9.7223 0.1861 9.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0462 -130.4460 -118.3336 -5.7085 2.9915 2.9705

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