GENERAL INFO

Title: 000073873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 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: -634.505251690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4090 2.2137 -0.0002 2.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7651 -80.5251 -101.2621 1.1202 0.0007 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -634.505220071 Eh
Zero-point correction 0.256741 Eh
Thermal correction to Energy 0.270161 Eh
Thermal correction to Enthalpy 0.271105 Eh
Thermal correction to Gibbs Free Energy 0.217268 Eh
Sum of electronic and zero-point Energies -634.248480 Eh
Sum of electronic and thermal Energies -634.235059 Eh
Sum of electronic and thermal Enthalpies -634.234115 Eh
Sum of electronic and thermal Free Energies -634.287952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6380 2.1591 0.0002 2.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5315 -81.2988 -101.2625 -1.6482 0.0006 0.0019

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