GENERAL INFO

Title: 000050518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 3 O 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: -1128.17434979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0674 3.6081 -0.7479 4.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8827 -146.5082 -161.1092 5.2299 2.6766 -4.4041

JOB |

Energies

Energy Value Units
SCF Done: -1128.17428559 Eh
Zero-point correction 0.403239 Eh
Thermal correction to Energy 0.428126 Eh
Thermal correction to Enthalpy 0.429071 Eh
Thermal correction to Gibbs Free Energy 0.343474 Eh
Sum of electronic and zero-point Energies -1127.771047 Eh
Sum of electronic and thermal Energies -1127.746159 Eh
Sum of electronic and thermal Enthalpies -1127.745215 Eh
Sum of electronic and thermal Free Energies -1127.830812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0395 -4.0621 -0.5192 4.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3916 -146.8394 -161.4975 0.9931 -3.3818 3.7562

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