GENERAL INFO

Title: 000195186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 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: -941.955953261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5454 -2.6991 0.2151 3.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4051 -120.8279 -129.0485 3.5528 0.1743 -0.5452

JOB |

Energies

Energy Value Units
SCF Done: -941.955963476 Eh
Zero-point correction 0.391892 Eh
Thermal correction to Energy 0.412989 Eh
Thermal correction to Enthalpy 0.413933 Eh
Thermal correction to Gibbs Free Energy 0.342042 Eh
Sum of electronic and zero-point Energies -941.564072 Eh
Sum of electronic and thermal Energies -941.542974 Eh
Sum of electronic and thermal Enthalpies -941.542030 Eh
Sum of electronic and thermal Free Energies -941.613922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4901 2.7262 0.2585 3.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9586 -120.3275 -129.0270 4.7113 -0.6077 0.5792

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