GENERAL INFO

Title: 000107190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -903.705323565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3914 1.2511 1.9257 3.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1626 -116.7725 -124.7735 8.3884 -13.5597 -0.6624

JOB |

Energies

Energy Value Units
SCF Done: -903.705324527 Eh
Zero-point correction 0.371722 Eh
Thermal correction to Energy 0.390279 Eh
Thermal correction to Enthalpy 0.391223 Eh
Thermal correction to Gibbs Free Energy 0.325999 Eh
Sum of electronic and zero-point Energies -903.333603 Eh
Sum of electronic and thermal Energies -903.315046 Eh
Sum of electronic and thermal Enthalpies -903.314102 Eh
Sum of electronic and thermal Free Energies -903.379326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3763 -1.1191 -2.0221 3.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2638 -116.8307 -125.3456 -9.4813 13.1981 0.1907

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