GENERAL INFO

Title: 000021039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -902.473996804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0905 0.0892 0.5235 1.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9548 -114.4315 -116.5173 -3.2991 0.1900 -0.5503

JOB |

Energies

Energy Value Units
SCF Done: -902.473950265 Eh
Zero-point correction 0.347493 Eh
Thermal correction to Energy 0.366237 Eh
Thermal correction to Enthalpy 0.367181 Eh
Thermal correction to Gibbs Free Energy 0.299103 Eh
Sum of electronic and zero-point Energies -902.126457 Eh
Sum of electronic and thermal Energies -902.107713 Eh
Sum of electronic and thermal Enthalpies -902.106769 Eh
Sum of electronic and thermal Free Energies -902.174847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0531 0.3501 0.4905 1.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1103 -113.6847 -116.3994 -1.0013 0.1682 -0.8588

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