GENERAL INFO

Title: 000115717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 5
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: -1092.23463433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1291 -4.4357 1.3153 4.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7306 -145.0961 -132.9402 10.7025 -2.4948 -1.3230

JOB |

Energies

Energy Value Units
SCF Done: -1092.23459845 Eh
Zero-point correction 0.396518 Eh
Thermal correction to Energy 0.421660 Eh
Thermal correction to Enthalpy 0.422604 Eh
Thermal correction to Gibbs Free Energy 0.339989 Eh
Sum of electronic and zero-point Energies -1091.838081 Eh
Sum of electronic and thermal Energies -1091.812938 Eh
Sum of electronic and thermal Enthalpies -1091.811994 Eh
Sum of electronic and thermal Free Energies -1091.894609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1170 4.1006 2.1494 4.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6843 -144.9341 -134.0455 10.9865 4.2491 -2.4706

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