GENERAL INFO

Title: 000176829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 3
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: -977.683235463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1116 0.4545 -0.6159 2.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1422 -127.0299 -116.1617 6.3318 1.2007 -2.2020

JOB |

Energies

Energy Value Units
SCF Done: -977.683249543 Eh
Zero-point correction 0.350151 Eh
Thermal correction to Energy 0.371690 Eh
Thermal correction to Enthalpy 0.372634 Eh
Thermal correction to Gibbs Free Energy 0.296605 Eh
Sum of electronic and zero-point Energies -977.333099 Eh
Sum of electronic and thermal Energies -977.311560 Eh
Sum of electronic and thermal Enthalpies -977.310616 Eh
Sum of electronic and thermal Free Energies -977.386645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1655 0.5467 -0.2305 2.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7167 -116.6804 -126.4586 -1.0995 6.7982 2.8780

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