GENERAL INFO

Title: 000056326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 1
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: -634.591737731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3479 1.3406 0.2813 2.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8315 -80.8009 -89.1640 -3.2308 -4.8029 1.7532

JOB |

Energies

Energy Value Units
SCF Done: -634.591725125 Eh
Zero-point correction 0.265900 Eh
Thermal correction to Energy 0.281668 Eh
Thermal correction to Enthalpy 0.282612 Eh
Thermal correction to Gibbs Free Energy 0.222300 Eh
Sum of electronic and zero-point Energies -634.325825 Eh
Sum of electronic and thermal Energies -634.310057 Eh
Sum of electronic and thermal Enthalpies -634.309113 Eh
Sum of electronic and thermal Free Energies -634.369425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3427 -1.3622 0.2135 2.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9104 -80.6829 -90.4940 3.7936 4.2251 -0.1500

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