GENERAL INFO

Title: 000128613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -900.295059414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0506 0.1141 -4.8511 4.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6205 -106.1596 -127.7744 -3.3988 -15.8421 -4.1459

JOB |

Energies

Energy Value Units
SCF Done: -900.295061523 Eh
Zero-point correction 0.316055 Eh
Thermal correction to Energy 0.335878 Eh
Thermal correction to Enthalpy 0.336822 Eh
Thermal correction to Gibbs Free Energy 0.263087 Eh
Sum of electronic and zero-point Energies -899.979007 Eh
Sum of electronic and thermal Energies -899.959184 Eh
Sum of electronic and thermal Enthalpies -899.958240 Eh
Sum of electronic and thermal Free Energies -900.031975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2489 0.7292 -4.7913 4.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5522 -107.8997 -123.8742 -6.2458 14.5914 6.5642

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