GENERAL INFO

Title: 000028425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -751.029961801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1706 1.2455 -1.3241 1.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2153 -101.5403 -111.2693 -4.2485 0.2169 2.5729

JOB |

Energies

Energy Value Units
SCF Done: -751.030046282 Eh
Zero-point correction 0.320465 Eh
Thermal correction to Energy 0.336025 Eh
Thermal correction to Enthalpy 0.336969 Eh
Thermal correction to Gibbs Free Energy 0.278647 Eh
Sum of electronic and zero-point Energies -750.709581 Eh
Sum of electronic and thermal Energies -750.694021 Eh
Sum of electronic and thermal Enthalpies -750.693077 Eh
Sum of electronic and thermal Free Energies -750.751399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0750 -1.2184 1.3592 1.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1317 -103.7025 -111.5075 5.3786 0.2451 2.4305

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