GENERAL INFO

Title: 000019778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15377
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: -977.679272076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3875 -1.4887 -0.2693 2.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6987 -126.2156 -134.2335 5.8384 -6.3003 2.2007

JOB |

Energies

Energy Value Units
SCF Done: -977.679268664 Eh
Zero-point correction 0.349453 Eh
Thermal correction to Energy 0.371661 Eh
Thermal correction to Enthalpy 0.372606 Eh
Thermal correction to Gibbs Free Energy 0.297847 Eh
Sum of electronic and zero-point Energies -977.329816 Eh
Sum of electronic and thermal Energies -977.307607 Eh
Sum of electronic and thermal Enthalpies -977.306663 Eh
Sum of electronic and thermal Free Energies -977.381421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2672 -1.4818 0.8070 2.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5562 -127.2015 -132.7944 -7.8590 -3.7309 -4.1925

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