GENERAL INFO

Title: 000214048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25N
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: -792.674667766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2960 0.3655 0.5699 1.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9571 -113.1846 -124.2719 -0.1090 4.0273 -0.1869

JOB |

Energies

Energy Value Units
SCF Done: -792.674569751 Eh
Zero-point correction 0.392503 Eh
Thermal correction to Energy 0.409919 Eh
Thermal correction to Enthalpy 0.410863 Eh
Thermal correction to Gibbs Free Energy 0.346990 Eh
Sum of electronic and zero-point Energies -792.282066 Eh
Sum of electronic and thermal Energies -792.264651 Eh
Sum of electronic and thermal Enthalpies -792.263706 Eh
Sum of electronic and thermal Free Energies -792.327580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2566 -0.3414 -0.6648 1.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0675 -113.2973 -124.5036 0.4017 -3.6956 0.9841

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