GENERAL INFO

Title: 000202739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -979.977112596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3315 2.2053 1.6411 2.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0642 -122.3942 -126.3414 6.5336 4.5385 9.9123

JOB |

Energies

Energy Value Units
SCF Done: -979.977168355 Eh
Zero-point correction 0.397082 Eh
Thermal correction to Energy 0.418563 Eh
Thermal correction to Enthalpy 0.419507 Eh
Thermal correction to Gibbs Free Energy 0.343379 Eh
Sum of electronic and zero-point Energies -979.580086 Eh
Sum of electronic and thermal Energies -979.558605 Eh
Sum of electronic and thermal Enthalpies -979.557661 Eh
Sum of electronic and thermal Free Energies -979.633789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3037 -2.7469 0.1684 2.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7260 -119.4586 -134.4795 -10.5035 0.6931 -0.0492

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