GENERAL INFO

Title: 000209668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -904.919717295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2347 0.0530 1.5517 1.9837

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3132 -124.1893 -120.5498 -7.1536 -3.8042 -4.3442

JOB |

Energies

Energy Value Units
SCF Done: -904.919683417 Eh
Zero-point correction 0.394266 Eh
Thermal correction to Energy 0.414180 Eh
Thermal correction to Enthalpy 0.415125 Eh
Thermal correction to Gibbs Free Energy 0.345077 Eh
Sum of electronic and zero-point Energies -904.525417 Eh
Sum of electronic and thermal Energies -904.505503 Eh
Sum of electronic and thermal Enthalpies -904.504559 Eh
Sum of electronic and thermal Free Energies -904.574607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2300 0.0566 -1.5550 1.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1853 -123.7117 -121.3410 6.6707 4.4420 -4.6088

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