GENERAL INFO

Title: 000194730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 O 12
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: -1542.16818475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6884 1.0466 3.9628 4.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1370 -183.2486 -162.1724 28.2356 -7.2230 -17.0522

JOB |

Energies

Energy Value Units
SCF Done: -1542.16835006 Eh
Zero-point correction 0.415208 Eh
Thermal correction to Energy 0.445008 Eh
Thermal correction to Enthalpy 0.445952 Eh
Thermal correction to Gibbs Free Energy 0.353264 Eh
Sum of electronic and zero-point Energies -1541.753142 Eh
Sum of electronic and thermal Energies -1541.723342 Eh
Sum of electronic and thermal Enthalpies -1541.722398 Eh
Sum of electronic and thermal Free Energies -1541.815086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9693 -0.6377 3.8466 4.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0525 -177.3045 -164.7958 30.8644 4.6058 16.7689

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