GENERAL INFO

Title: 000205549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2
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: -1002.53953312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8476 -0.3835 -0.1264 0.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3210 -148.1369 -148.3319 1.3048 2.9552 1.1883

JOB |

Energies

Energy Value Units
SCF Done: -1002.53943254 Eh
Zero-point correction 0.478074 Eh
Thermal correction to Energy 0.500380 Eh
Thermal correction to Enthalpy 0.501324 Eh
Thermal correction to Gibbs Free Energy 0.425648 Eh
Sum of electronic and zero-point Energies -1002.061359 Eh
Sum of electronic and thermal Energies -1002.039053 Eh
Sum of electronic and thermal Enthalpies -1002.038108 Eh
Sum of electronic and thermal Free Energies -1002.113785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8169 0.4356 -0.1603 0.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4109 -148.4002 -148.2648 0.5569 -3.0027 -0.9701

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