GENERAL INFO

Title: 000034548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 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: -689.731057707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1664 -0.3855 0.0199 0.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4354 -91.1363 -105.8539 0.6006 -1.1747 -0.4018

JOB |

Energies

Energy Value Units
SCF Done: -689.731038573 Eh
Zero-point correction 0.267668 Eh
Thermal correction to Energy 0.284388 Eh
Thermal correction to Enthalpy 0.285332 Eh
Thermal correction to Gibbs Free Energy 0.220451 Eh
Sum of electronic and zero-point Energies -689.463370 Eh
Sum of electronic and thermal Energies -689.446651 Eh
Sum of electronic and thermal Enthalpies -689.445707 Eh
Sum of electronic and thermal Free Energies -689.510587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1531 0.3911 0.0047 0.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4622 -91.0758 -105.9041 1.3076 0.0727 0.0007

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