GENERAL INFO

Title: 000046657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1058.34019354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7471 0.5447 1.7290 1.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3570 -149.6538 -148.6367 -0.8677 9.2572 1.9876

JOB |

Energies

Energy Value Units
SCF Done: -1058.34018775 Eh
Zero-point correction 0.439771 Eh
Thermal correction to Energy 0.463351 Eh
Thermal correction to Enthalpy 0.464295 Eh
Thermal correction to Gibbs Free Energy 0.383280 Eh
Sum of electronic and zero-point Energies -1057.900417 Eh
Sum of electronic and thermal Energies -1057.876836 Eh
Sum of electronic and thermal Enthalpies -1057.875892 Eh
Sum of electronic and thermal Free Energies -1057.956908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6042 0.7410 1.7121 1.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5533 -149.2904 -149.5541 -1.1475 8.7862 1.1374

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