GENERAL INFO

Title: 000222127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO
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: -981.957584175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0979 -1.1410 2.2186 2.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9850 -143.7290 -140.7534 -7.2025 1.0913 1.7057

JOB |

Energies

Energy Value Units
SCF Done: -981.957592885 Eh
Zero-point correction 0.412330 Eh
Thermal correction to Energy 0.434232 Eh
Thermal correction to Enthalpy 0.435176 Eh
Thermal correction to Gibbs Free Energy 0.357417 Eh
Sum of electronic and zero-point Energies -981.545262 Eh
Sum of electronic and thermal Energies -981.523361 Eh
Sum of electronic and thermal Enthalpies -981.522417 Eh
Sum of electronic and thermal Free Energies -981.600176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1632 1.3518 -2.0618 2.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6738 -144.9509 -140.4048 5.6688 -0.7013 1.0330

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