GENERAL INFO

Title: 000284605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N
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: -790.275465549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3120 1.1611 0.4897 1.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1856 -119.1240 -116.2458 0.7020 4.1403 1.5880

JOB |

Energies

Energy Value Units
SCF Done: -790.275459256 Eh
Zero-point correction 0.345776 Eh
Thermal correction to Energy 0.364002 Eh
Thermal correction to Enthalpy 0.364946 Eh
Thermal correction to Gibbs Free Energy 0.296462 Eh
Sum of electronic and zero-point Energies -789.929683 Eh
Sum of electronic and thermal Energies -789.911457 Eh
Sum of electronic and thermal Enthalpies -789.910513 Eh
Sum of electronic and thermal Free Energies -789.978998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2555 -1.1794 -0.4788 1.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2554 -119.1508 -116.2456 -1.3579 -4.1455 1.7757

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