GENERAL INFO

Title: 000030264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -981.211318992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6533 0.3037 -0.0321 4.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6846 -122.6465 -134.6151 8.1378 5.9129 1.8734

JOB |

Energies

Energy Value Units
SCF Done: -981.211372397 Eh
Zero-point correction 0.418154 Eh
Thermal correction to Energy 0.441299 Eh
Thermal correction to Enthalpy 0.442243 Eh
Thermal correction to Gibbs Free Energy 0.363362 Eh
Sum of electronic and zero-point Energies -980.793218 Eh
Sum of electronic and thermal Energies -980.770073 Eh
Sum of electronic and thermal Enthalpies -980.769129 Eh
Sum of electronic and thermal Free Energies -980.848010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0863 -2.2326 0.2624 4.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1154 -126.5110 -132.8445 -2.4475 -7.6123 -1.8622

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