GENERAL INFO

Title: 000025851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 1 O 1
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: -871.370131537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4069 -0.6886 -0.0114 0.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1884 -127.8147 -126.3503 -2.0298 -4.3460 -0.4063

JOB |

Energies

Energy Value Units
SCF Done: -871.370021323 Eh
Zero-point correction 0.460188 Eh
Thermal correction to Energy 0.483129 Eh
Thermal correction to Enthalpy 0.484073 Eh
Thermal correction to Gibbs Free Energy 0.407593 Eh
Sum of electronic and zero-point Energies -870.909833 Eh
Sum of electronic and thermal Energies -870.886892 Eh
Sum of electronic and thermal Enthalpies -870.885948 Eh
Sum of electronic and thermal Free Energies -870.962428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3331 0.7272 -0.0153 0.8000

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9054 -127.2778 -127.0781 2.0532 4.4071 -0.1311

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