GENERAL INFO

Title: 000048935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 2
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: -906.103648805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7742 0.9044 2.4352 2.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0150 -126.8414 -128.8704 8.7305 1.5634 -3.1327

JOB |

Energies

Energy Value Units
SCF Done: -906.103402356 Eh
Zero-point correction 0.415771 Eh
Thermal correction to Energy 0.436343 Eh
Thermal correction to Enthalpy 0.437287 Eh
Thermal correction to Gibbs Free Energy 0.364505 Eh
Sum of electronic and zero-point Energies -905.687631 Eh
Sum of electronic and thermal Energies -905.667059 Eh
Sum of electronic and thermal Enthalpies -905.666115 Eh
Sum of electronic and thermal Free Energies -905.738897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7983 1.2509 2.2681 2.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9689 -128.1308 -127.8377 8.8868 0.8349 -3.1925

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