GENERAL INFO

Title: 000269745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N5
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: -970.923208610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4276 -0.6993 -7.2744 7.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6718 -128.8392 -157.1642 -8.2517 5.7553 -2.5798

JOB |

Energies

Energy Value Units
SCF Done: -970.923157853 Eh
Zero-point correction 0.355787 Eh
Thermal correction to Energy 0.378085 Eh
Thermal correction to Enthalpy 0.379029 Eh
Thermal correction to Gibbs Free Energy 0.301544 Eh
Sum of electronic and zero-point Energies -970.567371 Eh
Sum of electronic and thermal Energies -970.545073 Eh
Sum of electronic and thermal Enthalpies -970.544128 Eh
Sum of electronic and thermal Free Energies -970.621614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9618 1.8831 -7.0080 7.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1761 -128.2290 -156.2231 -10.9945 3.6153 6.8840

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