GENERAL INFO

Title: 000158487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -845.521139677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0534 -1.6560 0.2937 1.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0575 -116.9870 -127.3354 1.3141 -3.6518 -6.7263

JOB |

Energies

Energy Value Units
SCF Done: -845.521125829 Eh
Zero-point correction 0.364227 Eh
Thermal correction to Energy 0.382237 Eh
Thermal correction to Enthalpy 0.383181 Eh
Thermal correction to Gibbs Free Energy 0.319519 Eh
Sum of electronic and zero-point Energies -845.156899 Eh
Sum of electronic and thermal Energies -845.138889 Eh
Sum of electronic and thermal Enthalpies -845.137945 Eh
Sum of electronic and thermal Free Energies -845.201607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0309 1.6849 0.1890 1.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2863 -116.1646 -128.0773 1.7264 3.7124 6.0070

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