GENERAL INFO

Title: 000015928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -326.814981836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2141 -0.0001 -0.3655 0.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0010 -33.3280 -47.2362 0.0005 -2.7067 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -326.814981874 Eh
Zero-point correction 0.156224 Eh
Thermal correction to Energy 0.163544 Eh
Thermal correction to Enthalpy 0.164489 Eh
Thermal correction to Gibbs Free Energy 0.124336 Eh
Sum of electronic and zero-point Energies -326.658758 Eh
Sum of electronic and thermal Energies -326.651437 Eh
Sum of electronic and thermal Enthalpies -326.650493 Eh
Sum of electronic and thermal Free Energies -326.690645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3534 -0.0001 -0.4315 0.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0420 -33.3279 -47.1679 -0.0001 -2.8956 -0.0002

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