GENERAL INFO

Title: 000293407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H31NO2
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: -908.449714938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5045 -1.9017 0.8124 2.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4197 -124.3013 -121.5316 -5.0532 -0.0639 -2.7658

JOB |

Energies

Energy Value Units
SCF Done: -908.449598508 Eh
Zero-point correction 0.454178 Eh
Thermal correction to Energy 0.480014 Eh
Thermal correction to Enthalpy 0.480958 Eh
Thermal correction to Gibbs Free Energy 0.394840 Eh
Sum of electronic and zero-point Energies -907.995420 Eh
Sum of electronic and thermal Energies -907.969584 Eh
Sum of electronic and thermal Enthalpies -907.968640 Eh
Sum of electronic and thermal Free Energies -908.054759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7171 1.3632 -1.4688 2.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7937 -120.7561 -127.6297 -0.6632 4.6517 -1.3901

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