GENERAL INFO

Title: 000021267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 1 O 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: -1054.72627825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8934 -1.3917 -0.4996 4.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3904 -159.3136 -138.1618 -12.4727 3.3089 -1.1078

JOB |

Energies

Energy Value Units
SCF Done: -1054.72626134 Eh
Zero-point correction 0.371702 Eh
Thermal correction to Energy 0.393204 Eh
Thermal correction to Enthalpy 0.394148 Eh
Thermal correction to Gibbs Free Energy 0.321006 Eh
Sum of electronic and zero-point Energies -1054.354559 Eh
Sum of electronic and thermal Energies -1054.333057 Eh
Sum of electronic and thermal Enthalpies -1054.332113 Eh
Sum of electronic and thermal Free Energies -1054.405256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9136 -1.2784 0.6232 4.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4937 -158.6636 -138.4181 13.4847 2.2996 2.7672

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