GENERAL INFO

Title: 000009929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 O 1
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: -903.459890015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9778 -0.7470 -0.3185 1.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7369 -118.7536 -137.8553 0.7383 0.2530 -1.1444

JOB |

Energies

Energy Value Units
SCF Done: -903.459841066 Eh
Zero-point correction 0.354638 Eh
Thermal correction to Energy 0.374867 Eh
Thermal correction to Enthalpy 0.375811 Eh
Thermal correction to Gibbs Free Energy 0.302731 Eh
Sum of electronic and zero-point Energies -903.105203 Eh
Sum of electronic and thermal Energies -903.084974 Eh
Sum of electronic and thermal Enthalpies -903.084030 Eh
Sum of electronic and thermal Free Energies -903.157110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9949 -0.6630 0.4313 1.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2444 -118.6214 -137.8991 -1.3658 -1.4207 0.1461

Report data Creative Commons License
This HTML file Creative Commons License